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 »  Abstract
 » Introduction
 »  Molecular Basics...
 »  Materials and Me...
 »  Results and Disc...
 »  Other Strategies...
 »  2019-Novel Coron...
 »  Clinical Trial U...
 » Conclusion
 »  References
 »  Article Figures
 »  Article Tables

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 Table of Contents    
Year : 2020  |  Volume : 52  |  Issue : 1  |  Page : 56-65

Drug targets for corona virus: A systematic review

1 Department of Pharmacology, Postgraduate Institute of Medical Education and Research, Chandigarh, India
2 Department of Biophysics, Postgraduate Institute of Medical Education and Research, Chandigarh, India
3 Department of Parasitology, Postgraduate Institute of Medical Education and Research, Chandigarh, India
4 Departmentsof Ophthalmology, Government Medical College and Hospital, Chandigarh, India

Date of Submission13-Feb-2020
Date of Decision23-Feb-2020
Date of Acceptance25-Feb-2020
Date of Web Publication11-Mar-2020

Correspondence Address:
Dr. Bikash Medhi
Department of Pharmacology, Postgraduate Institute of Medical Education and Research, Chandigarh
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Source of Support: None, Conflict of Interest: None

DOI: 10.4103/ijp.IJP_115_20

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 » Abstract 

The 2019-novel coronavirus (nCoV) is a major source of disaster in the 21th century. However, the lack of specific drugs to prevent/treat an attack is a major need at this current point of time. In this regard, we conducted a systematic review to identify major druggable targets in coronavirus (CoV). We searched PubMed and RCSB database with keywords HCoV, NCoV, corona virus, SERS-CoV, MERS-CoV, 2019-nCoV, crystal structure, X-ray crystallography structure, NMR structure, target, and drug target till Feb 3, 2020. The search identified seven major targets (spike protein, envelop protein, membrane protein, protease, nucleocapsid protein, hemagglutinin esterase, and helicase) for which drug design can be considered. There are other 16 nonstructural proteins (NSPs), which can also be considered from the drug design perspective. The major structural proteins and NSPs may serve an important role from drug design perspectives. However, the occurrence of frequent recombination events is a major deterrent factor toward the development of CoV-specific vaccines/drugs.

Keywords: Coronavirus, drug targets, Middle East respiratory syndrome, severe acute respiratory syndrome

How to cite this article:
Prajapat# M, Sarma# P, Shekhar# N, Avti P, Sinha S, Kaur H, Kumar S, Bhattacharyya A, Kumar H, Bansal S, Medhi B. Drug targets for corona virus: A systematic review. Indian J Pharmacol 2020;52:56-65

How to cite this URL:
Prajapat# M, Sarma# P, Shekhar# N, Avti P, Sinha S, Kaur H, Kumar S, Bhattacharyya A, Kumar H, Bansal S, Medhi B. Drug targets for corona virus: A systematic review. Indian J Pharmacol [serial online] 2020 [cited 2023 Sep 28];52:56-65. Available from: https://www.ijp-online.com/text.asp?2020/52/1/56/280268

#Equal contribution.

 » Introduction Top

Coronaviruses (CoVs) have a single-stranded RNA genome (size range between 26.2 and 31.7 kb, positive sense), covered by an enveloped structure.[1] The shape is either pleomorphic or spherical, and it is characterized by bears club-shaped projections of glycoproteins on its surface (diameter 80–120 nm).[1] Among all the RNA viruses, the RNA genome of CoV is one among the largest.[2] The number of open reading frames (ORFs) in the CoV genome ranges from six to ten.[2] CoV genetic material is susceptible for frequent recombination process, which can give rise to new strains with alteration in virulence.[3] There are seven strains of human CoVs, which include 229E, NL63, OC43, HKU1, Middle East respiratory syndrome (MERS)-CoV, severe acute respiratory syndrome (SARS)-CoV, and 2019-novel coronavirus (nCoV), responsible for the infection with special reference to the involvement of the respiratory tract (both lower and upper respiratory tract), e.g., common cold, pneumonia, bronchiolitis, rhinitis, pharyngitis, sinusitis, and other system symptoms such as occasional watery and diarrhea.[4],[5] Among these seven strains, three strains proved to be highly pathogenic (SARS-CoV, MERS-CoV, and 2019-nCoV), which caused endemic of severe CoV disease.[5] The reservoir of SARS-CoV is unknown, but bats and subsequent spread to Himalayan palm civets are hypothesized.[6] MERS-CoV also has a zoonotic origin in the Middle East, and the transmission is through camels.[7] Among these, the SARS-CoV outbreak started in 2003 in Guangdong province of China and the second outbreak of the MERS-CoV outbreak in 2012 in Saudi Arabia.[1],[4],[6] Previous to these two attacks, CoV was known to cause milder disease, and these two outbreaks highlighted their adaptive potential to the changing environmental conditions and they are classified under “emerging viruses.” Knowledge about the structure, metabolic pathways of CoV, and pathophysiology of CoV-associated diseases is important to identify possible drug targets.[8]

The most important structural proteins of CoV are spike (S) protein (trimeric), membrane (M) protein, envelop (E) protein, and the nucleocapsid (N) protein. Some of the viruses such as beta-CoVs also have hemagglutinin esterase (HE) glycoprotein.[3] The RNA genome of CoV has seven genes that are conserved in the order: ORF1a, ORF1b, S, OEF3, E, M, N in 5' to 3' direction. The two-third part of the RNA genome is covered by the ORF1a/b, which produces the two viral replicase proteins that are polyproteins (PP1a and PP1ab).[9] Sixteen mature nonstructural proteins (NSPs) arise from further processing of these two PPs. These NSPs take part in different viral functions including the formation of the replicase transcriptase complex. The remaining genome part of the virus encodes the mRNA which produces the structural proteins, i.e., spike, envelope, membrane, and nucleocapsid, and other accessory proteins.[9] Another important envelop-associated protein which is expressed by only some strains of CoV is the HE protein.[10] The RNA genome of CoV is packed in the nucleocapsid protein and further covered with envelope.[11]

 » Molecular Basics of Transmission of Coronavirus Top

In case of SARS-CoV, transmission is through droplet infection (respiratory secretions) and close person-to-person contact.[11],[12] It can also spread through sweat, stool, urine, and respiratory secretions.[13] When virus enters into the body, it binds to the primary target cells such as enterocytes and pneumocytes,[11],[12] thereby establishing a cycle of infection and replication. Other target cells of CoV are epithelial renal tubules, tubular epithelial cells of kidney, immune cells, and cerebral neuronal cells.[11],[12]

CoV attaches to the target cells with the help of spike protein–host cell protein interaction (angiotensin converting enzyme-2 [ACE-2] interaction in SARS-CoV[14] and dipeptidyl peptidase-4 [DPP-4] in MERS-CoV[15]). After the receptor recognition, the virus genome with its nucleocapsid is released into the cytoplasm of the host cells. The viral genome contains ORF1a and ORF1b genes, which produce two PPs that are pp1a and pp1b,[16] which help to take command over host ribosomes for their own translation process.[17] Both pp1a and pp1b take part in the formation of the replication transcription complex.[16] After processing of PP by protease, it produces 16 NSPs. All NSPs have their own specific functions such as suppression of host gene expression by NSP1 and NSP2, formation of a multidomain complex by NSP3, NSP5 which is a M protease which has role in replication,[17] NSP4 and NSP6 which are transmembrane (TM) proteins,[18] NSP7 and NSP8 which act as a primase,[16] NSP9 – a RNA-binding protein, the dimeric form of which is important for viral infection. Induction of disturbance to the dimerization of NSP9[19] can be a way to overcome CoV infection.[20] NSP10 acts as a cofactor for the activation of the replicative enzyme.[21] NSP12 shows RNA-dependent RNA polymerase activity, NSP13 shows helicase activity, NSP14 shows exoribonuclease activity, NSP15 shows endoribonuclease activity, and NSP16 has methyltransferase activity.[18] All NSPs have an important role in replication and transcription.[18]

Synthesized proteins such as M, E, and S are entered into the endoplasmic reticulum (ER)-Golgi intermediate compartment (ERGIC) complex and make the structure of viral envelope.[22] On the other hand, the replicated genome binds to N protein and forms the ribonucleoprotein (RNP) complex. The outer cover is formed by the M, E, and S proteins.[22] Finally, the virus particle comes out of the ERGIC by making a bud-like structure.[23] These mature virions form a vesicle, which fuses with the plasma membrane and releases the virus particles into the extracellular region.[23],[24] The detailed structure of CoV and its life cycle is depicted in [Figure 1] and [Figure 2]. On infection, the SARS-CoV and MERS-COV cause a surge of pro-inflammatory cytokines and chemokines, which cause damage to lung tissue,[13] deterioration of lung function, and then finally lung failure in some cases.[25]
Figure 1: Structural details of Coronavirus

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Figure 2: The life cycle of CoV in host cells. The S proteins of CoV binds to cellular receptor angiotensin-converting enzyme 2 (ACE2) which is followed by entry of the viral RNA genome into the host cell and translation of structural and non structural proteins (NSP) follows. ORF1a and ORF1ab are translated to produce pp1a and pp1ab polyproteins, which are cleaved by the proteases that are encoded by ORF1a to yield 16 non-structural proteins. This is followed by assembly and budding into the lumen of the ERGIC (Endoplasmic Reticulum Golgi Intermediate Compartment). Virions are then released from the infected cell through exocytosis. S: spike, E: envelope, M: membrane, N: nucleocapsid. PP: polyproteins, ORF: Open reading frame, CoV: coronavirus

Click here to view

Currently, there is no specific antiviral drug for the treatment of CoV-associated pathologies. Most treatment strategies focus on symptomatic management and supportive therapy only.[26],[27] Some therapeutic agents that are under development or being used off-label are ribavirin, interferon (IFN)-α, and mycophenolic acid.[7] There are many newspaper articles citing effectiveness of anti-HIV drugs: ritonavir,[28],[29] lopinavir,[29] either alone or in combination with oseltamivir,[29] remdesivir, and chloroquine;[28] and among these, ritonavir, remdesivir, and chloroquine showed efficacy at cellular level[28] which further need experimental support and validation.

As there is no well-defined therapy available, which specifically targets CoV, in this article, we have reviewed the possible protein structures, which could be potential targets for the development of a therapeutic approach for the treatment of CoV.

 » Materials and Methods Top

Database screen

We screened PubMed and RCSB database with the keywords HCoV, NCoV, corona virus, SERS-CoV, MERS-CoV, 2019-nCoV, crystal structure, X-ray crystallography structure, NMR structure, target, and drug target till Feb 3, 2020. The database files were extracted using endnote, and title and abstract screening was done using Rayyan QCRI. Full texts of these screened articles were further screened for possible inclusion in the systematic review. Articles that evaluated different druggable targets of CoV and evaluated different therapeutic measures against some identifiable target were included for further review.

 » Results and Discussion Top

A total of 392 articles were found after preliminary screening of the databases. After title and abstract screening, a total of 230 articles were excluded. Full-text screening of the remaining 154 articles was done. Among these studies, after full-text screening, a total of 122 articles were included in the final review. The PRISMA flowchart of the study is shown in [Figure 3]. Thirty-two articles were excluded after full-text screen (review articles = 7, articles not specifying drug targets against CoV = 22, articles in other language other than English = 3). Details of studies with important structural and functional target proteins are summarized in [Table 1].
Figure 3: Flowchart

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Table 1: Details of studies representing protein database structures of major targets in coronavirus and their structures

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Spike protein

The spike protein is a clove-shaped, type I-TM protein.[2] The spike protein has three segments that are ectodomain (ED) region, TM region, and intracellular domain, which comprises the intracellular short tail part.[2] The receptor-binding S1 domain (three S1 heads) and the membrane fusion subunit S2 (trimeric stalk) on C-terminal together comprise the ED. Spike proteins gather in the trimeric form on the outer surface of the virion, giving it the appearance of a crown, due to which it is called CoV.[2] The spike protein plays an important role in virus entry into the host.[10] Initial interactions between the S1 domain and its host receptor (ACE2 in case of SARS-CoV and PP 4 In case of MERS-CoV) and subsequent S2 segment mediated fusion of the host and viral membranes allow the CoV- RNA genome to enter inside the host cells and thus, these proteins represent as important targets from drug discovery side.[10] The spike protein also activates the immune response of the host cell toward CoV.[10]

S1 domain

The main components of the S1 domain are the N-terminal domain (NTD) and the C-terminal domain (CTD). The S1 domain acts as a major antigen on the surface of the virus[40] and has a receptor-binding domain (RBD).[25] The 18 residues of ACE-2 interact with the RBD (contain 14 amino acids) of SARS-CoV spike protein,[45] and for this contact, K341 of ACE-2 and R453 residue of RBD play the most important role. If point mutated on the D454 or R441 of RBD, it disturbs the binding activity with ACE-2.[25] The S1 domain interacts with the ACE-2 or DPP-4 receptors of the host. Anti-ACE-2 antibody blocked viral entry and replication in Vero E6 cells.[14],[45] One another mechanism of virus for binding to host cell is using dendritic cell-specific intercellular adhesion molecule-3 grabbing non-integrin (DC-SIGN receptor) or L-SIGN in lymph nodes or in liver.[46],[47] S protein has seven (109, 118, 119, 158, 227, 589, and 699) glycosylation asparagine-linked sites, which is pivotal for both L-SIGN- or DC-SIGN-based virus entry into the host.[48]

S2 subunit

The S2 subunit has two heptad repeat regions (HR 1 and 2) and hydrophobic fusion peptide.[25]

Drug designing strategies targeting S protein and its interactions

The RBD is targeted in many drug designing studies.[25] A peptide sequence with sequence similarity to the RBD of S protein hampered S1-RBD: ACE-2 interaction and prevented entry of SARS-CoV into Vero cells (IC50 around 40 μM).[25],[49],[50]

A SARS-CoV RBD-specific antibody (FM6) failed to inhibit the occurrence of infection.[39]

OC43-HR2P, a peptide derived from heptad repeat 2 regions of S2 domain of HCoV-OC43 and its optimized form EK1, showed pan-CoV fusion inhibition property.[39] The structure (protein data bank [PDB] ID 5ZUV and 5ZVM) shows a s[table 6]-helix bundle structure with α-HCoV and long β-HCoV-HR1 domain.[39]

Chloroquine, an antimalarial agent, inhibits SERS-CoV by elevation of endosomal pH and alters the terminal glycosylation of ACE-2, which ultimately interferes with the virus receptor binding.[51]

Other inhibitors SSAA09E2 block the S-ACE2 interaction, SSAA09E1 inhibits the host protease cathepsin L (which is important for viral entry), and SSAA09E3 prevents fusion of host and viral cell membrane.[52]

Kao et al. identified 18 small molecules that targeted the S-ACE-2-mediated entry of virus into human cell.[53] In 293T cells expressing ACE-2, one of these agents (VE607) showed a significant inhibition of SARS-pseudovirus entry.[53] In Vero E6 cells, two other molecules tetra-O-galloyl beta-D-glucose and luteolin also inhibited SARS-pseudovirus and SARS-CoV infection.[53] In virus-infected Vero E6 cells, a siRNA against the S sequences of SARS-CoV inhibited SARS-CoV replication.[25],[54]

The S230 antibody (origin: memory B-cells of SARS-CoV-infected persons) neutralizes wide spectrum of isolates of SARS-CoV.[55] S230 antibody Fab fragment binds to the SARS-CoV complex to neutralize it, and their structures are also available (PDB IDs: 6NB6, 6NB7, and 6NB8.[55] The monoclonal antibody, m396, has a competitive role for RBD binding (PDB ID: 2DD8).[56]

Monoclonal antibody can be generated by immunizing the spike protein of SERS-CoV (transgenic mice) or from the B-cells of CoV-infected persons.[25] Spike-specific monoclonal antibodies 80R and CR301 block the S-ACE-2 interactions and thus neutralize infection by human SARS-CoV (HKu39849 and Tor2) and palm civet strain (SZ3).[25]

Mice vaccinated with SARS-n DNA showed T-cell immune response (both induction and proliferation),[57] and cytotoxic T-cell response was seen against SARS-DNA-transfected alveolar epithelial cells.

Envelop protein (E)

The E protein is the smallest (8.4–12 kDa size) TM structural protein of CoV.[58],[59] Two distinct domains comprise the E protein: the hydrophobic domain and the charged cytoplasmic tail. However, the structure is highly variable among different members of the CoV family.[59]

The E protein has a special role in viral morphogenesis, especially during assembly and egress.[59] CoVs lacking E protein show lower viral titer, immature, and inefficient progenies.[58],[60] Oligomerization of E proteins leads to the formation of ion channels.[61] However, the importance of these ion channels is still not clear. Many other studies infer that the E protein acts in coordination with other intracellular proteins and modulates the activity of those proteins.[59] E protein also acts as a virulence factor.[59] E protein has an important role in CoV assembly and budding formation.[24] Apart from this, E protein found around the ER and Golgi body regions.[60] Hexamethylene amiloride blocks this E protein-associated ion channel activity in the mammalian cells expressing SERS-CoV envelop protein.[62]

Membrane protein

Maintenance of the shape of the viral envelope is the most important function of the M protein,[60] and the M protein performs this job by interacting with other CoV proteins,[63] incorporation of Golgi complex into new virions,[60] and stabilization of nucleocapsid protein.[60]

The M protein is characterized by three TM domains[64] with C-terminal inside (long) and N-terminal (short) outside.[63] The details of the protein structure is available in UniProt.[65] Through multiple protein–protein interactions, the M protein plays a crucial role in viral intracellular homeostasis.[60] Interaction between M–M, M–S, and M–N proteins takes a special part in viral assembly.[60] The M–S interactions are necessary for the interaction of spike protein in the ERGIC complex, also known as the Golgi complex, which is later incorporated into new viral progenies.[60] The M–N interactions are crucial for the stabilization of the RNP complex (nucleocapsid–RNA complex), which forms the viral core.[60] The M protein and the N protein are the major viral envelope proteins, defining viral shape, but it also takes part in the formation and release of virus-like particles.[60]

M protein also takes part in the sensitization of the host by the virus.[66] The M protein of SARS-CoV activates the nuclear factor kappa pathway and IFN-beta pathway, through a Toll-like receptor-dependent mechanism. Again, a mutated M protein (V-68) failed to illicit an IFN-beta response.[66]

Mice vaccinated with SARS-M DNA showed T-cell immune response (both induction and proliferation),[57] and cytotoxic T-cell response was seen against SARS-DNA-transfected alveolar epithelial cells.

Nucleocapsid protein (N)

The structure of nucleocapsid protein (N protein) is conserved across different members of the CoV family. The three characteristic intrinsically disordered regions (IDRs) of the nucleocapsid (N) protein are the N-arm, central linker (CL), and the C-tail.[4] The NTD and the CTD are the major structural and functional domain of the nucleocapsid protein. The most important function of the N protein NTD is RNA binding, while the primary job of the CTD is dimerization.[4],[9] As the CL region is rich in arginine and serine residue content, it also contains a large number of phosphorylation sites.[26] The C-terminal IDRs take an important part in nucleocapsid protein oligomerization and N–M protein interactions.[67]

Formation and maintenance of the RNP complex are the most important functions of the N protein.[9] It also regulates the replication and transcription of viral RNA, and in the host, it inhibits protein translation through EF1α-mediated action,[9] alteration of host cell metabolism, host cell cycle (N proteins are reported to inhibit CDK4), and apoptosis.[3],[9] In human peripheral blood, N protein inhibits cell proliferation through the inhibition of cytokinesis.[68]

The NTD contains sites for RNA binding. The RNA-binding sites on the NTD of N protein were identified by observing its interactions with ribonucleoside 5'-monophosphates (AMP, UMP, CMP, and GMP).[26] Using the information about interaction between AMP and UMP binding to the NTD of nucleocapsid protein, inhibitors of RNA binding were designed. Three-dimensional structure with all complex can see from PDB that is 4LMC, 4LM9, 4LM7, and 4LI4, respectively.[26] One such molecule which was designed with this strategy is N-(6-oxo-5,6-dihydrophenanthridine-2-yl) (N, N dimethyl amino) (PJ34), which was designed using the HCoV-OC43 model.[26] Binding of PJ34 on NTD affects the genome binding and replication process of CoV.[26] The crystal structure of COV-OC43 N-NTD with inhibitor PJ34 complex is given in PDB ID: 4KXJ.[26] On the basis of interactions between PJ34 and NTD of nucleocapsid protein, another inhibitor was designed that is H3 (6-chloro-7-(2-morpholin-4-yl-ethylamino) quinoxaline-5,8-dione), which also inhibits RNA binding.[26],[69] This highlights the importance of NTD in RNA binding. Some of the herbal products, such as catechin gallate and gallocatechin gallate (both are polyphenolic compounds), have shown the inhibitory action against SARS-CoV.[70]

The CTD of N protein has a primary role in oligomerization, especially the C-terminal end. A C-terminal tail peptide sequence N377–389 competes with the oligomerization process and significant inhibition of viral titer was seen at 300 μM concentration.[71]

N220, which is a nucleocapsid protein peptide, showed a high binding affinity to human MHC-1 in T2 cells, and the peptide sequence was successful in activating T-cells (cytotoxic). In transgenic animals, the peptide further showed potential to selective killing of nucleocapsid protein expressing cells and is a potential candidate for DNA vaccine.[72] Other N protein-targeted peptides of importance are NP111, NP331, and NP351.[72],[73]


The SERS-CoV genome encodes a number of proteins. The replicase gene, which is a major component of the CoV genome encoded for 16 NSPs in the form of two large PPs (PP1a and PP1ab).[74] Two types of cysteine proteases act on these PPs to release the NSPs. The C-terminal end of these PPs is cleaved by chymotrypsin-like cysteine protease (main protease [Mpro] or 3C-like protease [3CLpro]) and the N-terminal end is processed by the Mpro (also known as papain-like protease [PLpro]).[74] The first three cleavage sites of the PPs is cut by PLpro while the rest 11 sites are cleaved by CLpro, and this cleavage results in release of 16 NSPs.[75]

3C-like protease

The 3CLpro is present in homodimer form and has cys-his dyad on active site which shows protease activity.[27] If mutated on the Ser139 and phe140 positions, it abolishes the dimerization of 3CLPro (PDB ID: 3F9G).[76] This protease can cleave 11 sites in the p1 position of PP1a and PP1ab and can produce a mature protein that anchors the replication/transcription complex[3],[77] and also releases the mature NSPs.[78]

N-(benzo [1, 2, 3]triazol-1-yl)-N-(benzyl) acetamido) phenyl) carboxamides are also found to be important inhibitors of CLPro. The structure of CLPro inhibitor is with ML188 (IC50 1.5 μM) is reported (CID: 46897844, PDB ID: 3V3M).[79],[80] Another structure with CLPro inhibitor ML300 (PDB ID: 4MDS, IC50: 6.2 μM) is reported.[79] Some metal-conjugated and peptidomimetic compounds showed inhibitory activity against 3CLpro.[77] Some of the small molecules also act as an inhibitor that is arylboronic acids, quinolinecarboxylate derivatives, thiophenecarboxylate, and phthalhydrazide-substituted ketoglutamine analogs.[77] Some flavonoids are also reported to inhibit Mpro.[75] GC376 also has protease inhibitor activity.[81] A crystal structure of Mpro with small molecule inhibitor N3 is also reported (PDB ID: 2AMQ).[82] Lopinavir and ritonavir, which are the inhibitors of HIV protease, also inhibit Mpro.[83]In silico studies directed that among commercially available drugs, colistin, valrubicin, icatibant, bepotastine, epirubicin, epoprostenol, vapreotide, aprepitant, caspofungin, and perphenazine also bind to the lopinavir/ritonavir-binding site on CoV.[83]

Papain-like protease

The PLpro cleaves the N-terminal region of the PP to generate three NSPs (NSP 1, 2, and 3).[3],[74] PLpro has a catalytic core domain that contains 316 amino acid, which is responsible for cleaving replicase substrates, and a consensus sequence LXGG was required for cleavage.[78] Higher doses of zinc and zinc conjugates were found to inhibit both types of SARS protease (CLpro and PLpro).[84] Benzodioxole can inhibit the PLpro enzyme. The crystal structure of interaction is shown in PDB ID: 4OVZ, 4OWZ.[31] Through in silico approach, another new lead was identified (6577871) which was further optimized, and compound 15h (S configuration, enzyme IC50 =0.56 μM, antiviral EC50 =9.1 μM) and 15g (R configuration, enzyme IC50 =0.32 μM; antiviral EC50 =9.1 μM) were found to be the most important inhibitors.[32] The crystallized structural details of these interactions can be visualized in the PDB database (PDB ID: 2FE8 and 3E9S).[32]

Many of the protease inhibitors are being used in the treatment of COVID-19, e.g., lopinavir–ritonavir combinations.[85]

Hemagglutinin esterase

This HE enzyme is present in the envelope of CoV, more specifically among beta-coronaviridiae.[86] The HE is a marker of CoV and influenza virus evolution.[86] HE mediates reversible attachment to O-acetylated-sialic-acids by acting both as lectins and as receptor-destroying enzymes.[86] Interactions between HE in complex with sialic acid can be visualized in PDB ID: 3CL5.[86]


NTPase/helicase plays an important role in the central dogma of the virus.[87] SARS-CoV helicase enzyme is a member of the SF1. This enzyme prefers ATP, dATP, and dCTP as substrates; it also hydrolyzed all NTPs.[88] Toxicity issues are main obstacles in the development of inhibitors of helicase, and nonspecificity of inhibitors may cause serious toxicity.[87] However, despite theoretical limitations, helicase is being increasingly recognized as a druggable target for different disease conditions.[89]

 » Other Strategies to Counter Coronavirus: Endosomal Ph Top

Once entered into the host cell, the subsequent life cycle of SERS-CoV requires low pH.[90] Inhibitors of pH-sensitive endosomal protease block CoV infection.[90],[91] Several different small compounds and molecules have been reported against virus infection. Amiodarone gets accumulated in the acidic organelles. Vacuoles on exposure to amiodarone shows alteration in intracellular organelles especially enlargement of late endosomes. In in-vitro environment, amiodarone inhibited coronavirus infection in Vero cells.[92] At priori trypsin, cleavage of S protein is essential for a successful viral entry. However, trypsin cleavage also does not affect the efficacy of amiodarone.[92]

 » 2019-Novel Coronavirus: Challenges Top

In the RCSB database, only one PDB (PDB ID: 6LU7) is there on the 2019-nCoV which is in complex with N3 (inhibitor). The complete sequence of the 2019-nCoV is available.[93] However, it is only 95% similar to bat-SL-CoVZC45 and 88% to SIRS CoV-ZSc (nucleotide blast, NCBI). This highlights the amount of recombination processes or changes that occurred in the 2019-nCoV and changes in protein structural and functional levels.

 » Clinical Trial Update on 2019-Ncov Top

A total of 233 trials are registered till date in the Chinese Clinical Trial Registry[94] (dated Feb 24, 2020, keywords 2019-nCov and COVID-19). Among the pharmacotherapeutic agents evaluated, some of the highlighted agents, which are being evaluated, are high-dose Vitamin C, favipiravir, adalimumab, dihydro-artemisinin piperaquine, leflunomide, dipyridamole, chloroquine or hydroxychloroquine, suramin sodium, lopinavir/ritonavir and arbidol (umifenovir) tablets, and IFN-alpha 2b. Other important agents being evaluated are Huo-Shen particles, Xiyanping injection, Shen-Fu injection, etc., many of which are from traditional Chinese medicines background. Use of stem cells is also evaluated frequently.[94]

 » Conclusion Top

Drug discovery against the CoV is a challenging job owing to frequent recombination events. The development of a vaccine is another important aspect. We need more structural biology details and details of the life cycle of the CoV, which can speed up the drug/vaccine development process against CoV. Again, as a preventive measure, strict vigilance of viral changes in different hosts for prediction of an event is important.

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Conflicts of interest

There are no conflicts of interest.

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28 Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro) Identified from the Library of FDA-Approved Drugs Using Molecular Docking Studies
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29 COVID-19 Treatment Options and Their Mechanism of Action up to Now: An Overview of Clinical Trials
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30 Quantum Dots: An Emerging Approach for Cancer Therapy
Sheetal Devi, Manish Kumar, Abhishek Tiwari, Varsha Tiwari, Deepak Kaushik, Ravinder Verma, Shailendra Bhatt, Biswa Mohan Sahoo, Tanima Bhattacharya, Sultan Alshehri, Mohammed M. Ghoneim, Ahmad O. Babalghith, Gaber El-Saber Batiha
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31 In silico Study of Some Dexamethasone Analogs and Derivatives against SARs-CoV-2 Target: A Cost-effective Alternative to Remdesivir for Various COVID Phases
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32 In silico Drug Repurposing for the Identification of Antimalarial Drugs as Candidate Inhibitors of SARS-CoV-2
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33 Antiviral Potential of Medicinal Plants for the COVID-19
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34 Therapeutic Options for the Treatment of 2019-Novel Coronavirus in India: A Review
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35 An In-silico Multi-Targeted Approach in Search of Potential Drug Candidate( s) Against SARS-CoV-2 Lung Infection
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37 Exploration of Luteolin as Potential Anti-COVID-19 Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET and DFT Analysis
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38 Diabetes Mellitus during the Pandemic Covid-19: Prevalence, Pathophysiology, Mechanism, and Management: An updated overview
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39 The Effect of Plant Metabolites on Coronaviruses: A Comprehensive Review Focusing on their IC50 Values and Molecular Docking Scores
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40 SARS-CoV-2 Proteins: Are They Useful as Targets for COVID-19 Drugs and Vaccines?
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41 Molecular docking and identification of G-protein-coupled receptor 120 (GPR120) agonists as SARS COVID-19 MPro inhibitors
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42 Significant perspectives on various viral infections targeted antiviral drugs and vaccines including COVID-19 pandemicity
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43 Antiviral Potential of Indian Medicinal Plants Against Influenza and SARS-CoV: A Systematic Review
Bharat Krushna Khuntia, Vandna Sharma, Mohit Wadhawan, Varun Chhabra, Bharatraj Kidambi, Shubhangi Rathore, Aman Agrawal, Amirtha Ram, Sahar Qazi, Shaban Ahmad, Khalid Raza, Gautam Sharma
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44 Computational Design of Miniprotein Inhibitors Targeting SARS-CoV-2 Spike Protein
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45 Study In-Silico Oleanane Triterpenoids in Aquilaria spp. as a Covid-19 Antiviral
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46 Identification of potential target endoribonuclease NSP15 inhibitors of SARS-COV -2 from natural products through high-throughput virtual screening and molecular dynamics simulation
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47 Structural interactions of phytoconstituent(s) from cinnamon, bay leaf, oregano, and parsley with SARS-CoV -2 nucleocapsid protein: A comparative assessment for development of potential antiviral nutraceuticals
Ishrat Husain, Rumana Ahmad, Sahabjada Siddiqui, Anu Chandra, Aparna Misra, Aditi Srivastava, Tanveer Ahamad, Mohd. Faheem Khan, Zeba Siddiqi, Anchal Trivedi, Shivbrat Upadhyay, Anamika Gupta, Anand N. Srivastava, Bilal Ahmad, Sudhir Mehrotra, Surya Kant, Abbas Ali Mahdi, Farzana Mahdi
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48 Repurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dynamics simulation approach
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49 Among Antibody-Like Molecules, Monobodies, Able to Interact with Nucleocapsid Protein of SARS-CoV Virus, There Are Monobodies with High Affinity to Nucleocapsid Protein of SARS-CoV-2 Virus
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50 Delivery of Antibody-Like Molecules, Monobodies, Capable of Binding with SARS-CoV-2 Virus Nucleocapsid Protein, into Target Cells
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51 Nano-sized Metal Oxides and Their use as a Surface Disinfectant Against COVID-19: (Review and Perspective)
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52 In-silico studies on wild orange (Citrus macroptera Mont.) compounds against COVID-19 pro-inflammation targets
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53 Structure-guided pharmacophore based virtual screening, docking, and molecular dynamics to discover repurposed drugs as novel inhibitors against endoribonuclease Nsp15 of SARS-CoV-2
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54 Evaluation of the dual effects of antiviral drugs on SARS-CoV-2 receptors and the ACE2 receptor using structure-based virtual screening and molecular dynamics simulation
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55 Identification of a promising inhibitor from Illicium verum (star anise) against the main protease of SARS-CoV-2: insights from the computational study
Manish Kumar Tripathi, Pushpendra Singh, Mukesh Kumar, Kuldeep Sharma, T. P. Singh, A. S. Ethayathulla, Punit Kaur
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56 Structural conservation among variants of the SARS-CoV-2 spike postfusion bundle
Kailu Yang, Chuchu Wang, K. Ian White, Richard A. Pfuetzner, Luis Esquivies, Axel T. Brunger
Proceedings of the National Academy of Sciences. 2022; 119(16)
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57 Synthesis, density functional theory, molecular docking and antioxidant studies of ruthenium(II) carbonyl complex of N-dehydroacetic acid-4-aminoantipyrene
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58 Can polyoxometalates (POMs) prevent of coronavirus 2019-nCoV cell entry? Interaction of POMs with TMPRSS2 and spike receptor domain complexed with ACE2 (ACE2-RBD): Virtual screening approaches
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59 Repurposing of Potential Antiviral Drugs against RNA-dependent RNA Polymerase of SARS-CoV-2 by Computational Approach
Sivakumar Gangadharan, Jenifer Mallavarpu Ambrose, Anusha Rajajagadeesan, Malathi Kullappan, Shankargouda Patil, Sri Harshini Gandhamaneni, Vishnu Priya Veeraraghavan, Aruna Kumari Nakkella, Alok Agarwal, Selvaraj Jayaraman, Surapaneni Krishna Mohan
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60 Antiviral potential of nanoparticles for the treatment of Coronavirus infections
Joy Sarkar, Sunandana Das, Sahasrabdi Aich, Prithu Bhattacharyya, Krishnendu Acharya
Journal of Trace Elements in Medicine and Biology. 2022; : 126977
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61 Protein structure-based in-silico approaches to drug discovery: Guide to COVID-19 therapeutics
Yash Gupta, Oleksandr V. Savytskyi, Matt Coban, Amoghavarsha Venugopal, Vasili Pleqi, Caleb A. Weber, Rohit Chitale, Ravi Durvasula, Christopher Hopkins, Prakasha Kempaiah, Thomas R. Caulfield
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62 In-silico screening to delineate novel antagonists to SARS-CoV-2 nucleocapsid protein
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63 Multi-Targeted Molecular Docking, Pharmacokinetics, and Drug-Likeness Evaluation of Coumarin Based Compounds Targeting Proteins Involved in Development of COVID-19
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64 A systematic review on SARS-CoV-2 remission: an emerging challenge for its management, treatment, immunization strategies, and post-treatment guidelines
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65 Molecular characteristics, immune evasion, and impact of SARS-CoV-2 variants
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66 On the deformation and frequency analyses of SARS-CoV-2 at nanoscale
Shahriar Dastjerdi, Mohammad Malikan, Bekir Akgöz, Ömer Civalek, Tomasz Wiczenbach, Victor A. Eremeyev
International Journal of Engineering Science. 2022; 170: 103604
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67 Patent intelligence of RNA viruses: Implications for combating emerging and re-emerging RNA virus based infectious diseases
Pratap Devarapalli, Pragati Kumari, Seema Soni, Vandana Mishra, Saurabh Yadav
International Journal of Biological Macromolecules. 2022; 219: 1208
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68 Virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other viruses
Paul Andrei Negru, Denisa Claudia Miculas, Tapan Behl, Alexa Florina Bungau, Ruxandra-Cristina Marin, Simona Gabriela Bungau
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69 The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects
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70 Implication of in silico studies in the search for novel inhibitors against SARS-CoV-2
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71 Nanotechnology Toolkit for Combating COVID-19 and Beyond
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72 Interleukin-29 profiles in COVID-19 patients: Survival is associated with IL-29 levels
Zahra Fallah Vastani, Alireza Ahmadi, Mahdi Abounoori, Motahareh Rouhi Ardeshiri, Elham Masoumi, Iraj Ahmadi, Abdollah Davodian, Mohammadreza Kaffashian, Azra Kenarkoohi, Shahab Falahi, Sanaz Mami, Sajad Mami
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73 Synthesis and In Silico Investigation of Isatin-Based Schiff Bases as Potential Inhibitors for Promising Targets against SARS-CoV-2
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74 Metal-based complexes against SARS-CoV-2
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75 Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations
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76 Tangled quest of post-COVID-19 infection-caused neuropathology and what 3P nano-bio-medicine can solve?
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77 In Silico Identification of Potential Inhibitors of the SARS-CoV-2 Nucleocapsid Through Molecular Docking-Based Drug Repurposing
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78 Advances in gene-based vaccine platforms to address the COVID-19 pandemic
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79 Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post-translational modification: a multiple target approach
Rajveer Singh, Anupam Gautam, Shivani Chandel, Vipul Sharma, Arijit Ghosh, Dhritiman Dey, Syamal Roy, V. Ravichandiran, Dipanjan Ghosh
In Silico Pharmacology. 2021; 9(1)
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80 Computational assessment of select antiviral phytochemicals as potential SARS-Cov-2 main protease inhibitors: molecular dynamics guided ensemble docking and extended molecular dynamics
Sanjay Sawant, Rajesh Patil, Manoj Khawate, Vishal Zambre, Vaibhav Shilimkar, Suresh Jagtap
In Silico Pharmacology. 2021; 9(1)
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81 A Review on the Effectivity of the Current COVID-19 Drugs and Vaccines: Are They Really Working Against the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) Variants?
Rashed Noor
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82 Mechanistic insight into anti-COVID-19 drugs: recent trends and advancements
Hardeep Singh Tuli, Shivani Sood, Jagjit Kaur, Pawan Kumar, Prachi Seth, Sandeep Punia, Priya Yadav, Anil Kumar Sharma, Diwakar Aggarwal, Katrin Sak
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83 A review of novel coronavirus disease (COVID-19): based on genomic structure, phylogeny, current shreds of evidence, candidate vaccines, and drug repurposing
S. Udhaya Kumar, N. Madhana Priya, S. R. Nithya, Priyanka Kannan, Nikita Jain, D. Thirumal Kumar, R. Magesh, Salma Younes, Hatem Zayed, C. George Priya Doss
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84 Prospects for controlling future pandemics of SARS in highlights of SARS-CoV-2
Buddha Bahadur Basnet, Rajesh Basnet, Raju Panday
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85 SARS-CoV-2 spike protein: pathogenesis, vaccines, and potential therapies
Ahmed M. Almehdi, Ghalia Khoder, Aminah S. Alchakee, Azizeh T. Alsayyid, Nadin H. Sarg, Sameh S. M. Soliman
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86 Contributions of human ACE2 and TMPRSS2 in determining host–pathogen interaction of COVID-19
Journal of Genetics. 2021; 100(1)
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87 Yogic Neti-Kriya Using Povidone Iodine: Can it have a Preventive Role Against SARS-CoV-2 Infection Gateway?
Phulen Sarma, Anusuya Bhattacharyya, Ajay Prakash, Hardeep Kaur, Manisha Prajapat, Mukundam Borah, Subodh Kumar, Seema Bansal, Saurabh Sharma, Gurjeet Kaur, Harish Kumar, Dibya Jyoti Sharma, Karuna Kumar Das, Pramod Avti, Bikash Medhi
Indian Journal of Otolaryngology and Head & Neck Surgery. 2021;
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88 SARS-CoV-2 nucleocapsid protein interacts with immunoregulators and stress granules and phase separates to form liquid droplets
Syam Prakash Somasekharan, Martin Gleave
FEBS Letters. 2021;
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89 Identification of homologous human miRNAs as antivirals towards COVID-19 genome
Jitender Singh, Ashvinder Raina, Namrata Sangwan, Arushi Chauhan, Krishan L. Khanduja, Pramod K. Avti
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90 Current understanding on molecular drug targets and emerging treatment strategy for novel coronavirus-19
Khadga Raj, Karamjeet Kaur, G. D. Gupta, Shamsher Singh
Naunyn-Schmiedeberg's Archives of Pharmacology. 2021; 394(7): 1383
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91 Natural products and phytochemicals as potential anti-SARS-CoV -2 drugs
Myriam Merarchi, Namrata Dudha, Bhudev C Das, Manoj Garg
Phytotherapy Research. 2021; 35(10): 5384
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92 Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2
Arabinda Ghosh, Monoswi Chakraborty, Anshuman Chandra, Mohamad Parvez Alam
Journal of Molecular Modeling. 2021; 27(3)
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93 Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation
Tushar Joshi, Priyanka Sharma, Shalini Mathpal, Tanuja Joshi, Priyanka Maiti, Mahesha Nand, Veena Pande, Subhash Chandra
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94 Pandemic COVID-19 caused by SARS-CoV-2: genetic structure, vaccination, and therapeutic approaches
Hany E. Marei, Asmaa Althani, Nahla Afifi, Giacomo Pozzoli, Thomas Caceci, Franco Angelini, Carlo Cenciarelli
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95 Nanotechnology-based therapeutic formulations in the battle against animal coronaviruses: an update
Saravanan Krishnan, Ashokkumar Thirunavukarasu, Niraj Kumar Jha, Rekha Gahtori, Ayush Singha Roy, Sunny Dholpuria, Kavindra Kumar Kesari, Sachin Kumar Singh, Kamal Dua, Piyush Kumar Gupta
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96 Structure-Based Virtual Screening and Molecular Dynamics Simulation to Identify Potential SARS-CoV-2 Spike Receptor Inhibitors from Natural Compound Database
Arkadeep Sarkar, Debanjan Sen, Ashutosh Sharma, Ravi Kumar Muttineni, Sudhan Debnath
Pharmaceutical Chemistry Journal. 2021; 55(5): 441
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97 Structural and conformational analysis of SARS CoV 2 N-CTD revealing monomeric and dimeric active sites during the RNA-binding and stabilization: Insights towards potential inhibitors for N-CTD
Arushi Chauhan, Pramod Avti, Nishant Shekhar, Manisha Prajapat, Phulen Sarma, Anusuya Bhattacharyya, Subodh Kumar, Hardeep Kaur, Ajay Prakash, Bikash Medhi
Computers in Biology and Medicine. 2021; 134: 104495
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98 Exploring the magic bullets to identify Achilles’ heel in SARS-CoV-2: Delving deeper into the sea of possible therapeutic options in Covid-19 disease: An update
Shikha Thakur, Mayank, Bibekananda Sarkar, Arshad J. Ansari, Akanksha Khandelwal, Anil Arya, Ramarao Poduri, Gaurav Joshi
Food and Chemical Toxicology. 2021; 147: 111887
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99 Targeting C-terminal Helical bundle of NCOVID19 Envelope (E) protein
Shruti Mukherjee, Amaravadhi Harikishore, Anirban Bhunia
International Journal of Biological Macromolecules. 2021; 175: 131
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100 SARS-CoV-2: Insights into its structural intricacies and functional aspects for drug and vaccine development
Mandeep Kaur, Akanksha Sharma, Santosh Kumar, Gurpal Singh, Ravi P. Barnwal
International Journal of Biological Macromolecules. 2021; 179: 45
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101 Exploitation of polyphenols and proteins using nanoencapsulation for anti-viral and brain boosting properties – Evoking a synergistic strategy to combat COVID-19 pandemic
Nairah Noor, Adil Gani, Asir Gani, Asima Shah, Zanoor ul Ashraf
International Journal of Biological Macromolecules. 2021; 180: 375
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102 COVID-19: A review of newly formed viral clades, pathophysiology, therapeutic strategies and current vaccination tasks
Chandran Murugan, Sharmiladevi Ramamoorthy, Guruprasad Kuppuswamy, Rajesh Kumar Murugan, Yuvaraj Sivalingam, Anandhakumar Sundaramurthy
International Journal of Biological Macromolecules. 2021;
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103 Coronavirus Disease 2019 and Herbal Therapy: Pertinent Issues Relating to Toxicity and Standardization of Phytopharmaceuticals
Kayode Komolafe, Titilope Ruth Komolafe, Toluwase Hezekiah Fatoki, Afolabi Clement Akinmoladun, Bartholomew I. C. Brai, Mary Tolulope Olaleye, Afolabi Akintunde Akindahunsi
Revista Brasileira de Farmacognosia. 2021; 31(2): 142
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104 Computational drug re-purposing targeting the spike glycoprotein of SARS-CoV-2 as an effective strategy to neutralize COVID-19
Himanshu G. Toor, Devjani I. Banerjee, Soumya Lipsa Rath, Siddhi A. Darji
European Journal of Pharmacology. 2021; 890: 173720
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105 Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19
Rajesh Patil, Rupesh Chikhale, Pukar Khanal, Nilambari Gurav, Muniappan Ayyanar, Saurabh Sinha, Satyendra Prasad, Yadu Nandan Dey, Manish Wanjari, Shailendra S. Gurav
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106 Computational prediction of potential siRNA and human miRNA sequences to silence orf1ab associated genes for future therapeutics against SARS-CoV-2
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107 Genomic variation and point mutations analysis of Indian COVID-19 patient samples submitted in GISAID database
Shikha Mudgal, Rohitash Yadav, Hoineiting Rebecca Haokip, Ananya Pandit, Y. Sheena Mary
Journal of the Indian Chemical Society. 2021; 98(10): 100156
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108 A brief survey of COVID-19 and role of photochemicals to prevent the infection
Sanjoy Pal, Trinath Chowdhury, Kishalay Paria, Sounik Manna, Sana Parveen, Manjeet Sing, Pralay Sharma, Sk Saruk Islam, Sk Md Abu Imam Saadi, Santi M. Mandal
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109 In silico validation of anti-viral drugs obtained from marine sources as a potential target against SARS-CoV-2 Mpro
Srijit Ghosh, Srijita Das, Iqrar Ahmad, Harun Patel
Journal of the Indian Chemical Society. 2021; 98(12): 100272
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110 Early administration of ritonavir-boosted lopinavir could prevent severe COVID-19
Elise Klement-Frutos, Sonia Burrel, Gilles Peytavin, Stéphane Marot, Minh P. Lę, Nagisa Godefroy, Vincent Calvez, Anne-Genevičve Marcelin, Eric Caumes, Valérie Pourcher, David Boutolleau
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111 Combating COVID-19: The role of drug repurposing and medicinal plants
Shah A. Khan, K. Al-Balushi
Journal of Infection and Public Health. 2021; 14(4): 495
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112 New perspective towards therapeutic regimen against SARS-CoV-2 infection
Vartika Srivastava, Aijaz Ahmad
Journal of Infection and Public Health. 2021; 14(7): 852
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113 Pharmacogenomics and COVID-19: clinical implications of human genome interactions with repurposed drugs
Osama A. Badary
The Pharmacogenomics Journal. 2021; 21(3): 275
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114 Drug repurposing screens identify chemical entities for the development of COVID-19 interventions
Malina A. Bakowski, Nathan Beutler, Karen C. Wolff, Melanie G. Kirkpatrick, Emily Chen, Tu-Trinh H. Nguyen, Laura Riva, Namir Shaabani, Mara Parren, James Ricketts, Anil K. Gupta, Kastin Pan, Peiting Kuo, MacKenzie Fuller, Elijah Garcia, John R. Teijaro, Linlin Yang, Debashis Sahoo, Victor Chi, Edward Huang, Natalia Vargas, Amanda J. Roberts, Soumita Das, Pradipta Ghosh, Ashley K. Woods, Sean B. Joseph, Mitchell V. Hull, Peter G. Schultz, Dennis R. Burton, Arnab K. Chatterjee, Case W. McNamara, Thomas F. Rogers
Nature Communications. 2021; 12(1)
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115 Repurposing potential of posaconazole and grazoprevir as inhibitors of SARS-CoV-2 helicase
Syed Hani Abidi, Nahlah Makki Almansour, Daulet Amerzhanov, Khaled S. Allemailem, Wardah Rafaqat, Mahmoud A. A. Ibrahim, Philip la Fleur, Martin Lukac, Syed Ali
Scientific Reports. 2021; 11(1)
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116 nCoV-2019 infection induced neurological outcome and manifestation, linking its historical ancestor SARS-CoV and MERS-CoV: a systematic review and meta-analysis
Ajay Prakash, Harvinder Singh, Phulen Sarma, Anusuya Bhattacharyya, Deba Prasad Dhibar, Neeraj Balaini, Ritu Shree, Manoj Goyal, Manish Modi, Bikash Medhi
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117 Various theranostics and immunization strategies based on nanotechnology against Covid-19 pandemic: An interdisciplinary view
Sujan Chatterjee, Snehasis Mishra, Kaustav Dutta Chowdhury, Chandan Kumar Ghosh, Krishna Das Saha
Life Sciences. 2021; 278: 119580
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118 Targeting SARS-CoV-2 Receptor Binding Domain with Stapled Peptides: An In Silico Study
Luana Janaína de Campos, Nicholas Y. Palermo, Martin Conda-Sheridan
The Journal of Physical Chemistry B. 2021; 125(24): 6572
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119 Clinically relevant cell culture models and their significance in isolation, pathogenesis, vaccine development, repurposing and screening of new drugs for SARS-CoV-2: a systematic review
Subodh Kumar, Phulen Sarma, Hardeep Kaur, Manisha Prajapat, Anusuya Bhattacharyya, Pramod Avti, Nishant Sehkhar, Harpinder Kaur, Seema Bansal, Saniya Mahendiratta, Vidya M. Mahalmani, Harvinder Singh, Ajay Prakash, Anurag Kuhad, Bikash Medhi
Tissue and Cell. 2021; 70: 101497
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120 Mécanismes possiblement impliqués dans les effets antiviraux de la chloroquine et de l’hydroxychloroquine – Quelle réalité pour le traitement de la COVID-19 ?
Nessaibia Issam, Tichati Lazhari, Bouarroudj Tayeb, Siciliano Dafne, Bouslama Zihad, Merad Tarek, Tahraoui Abdelkrim
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121 Network analysis and molecular mapping for SARS-CoV-2 to reveal drug targets and repurposing of clinically developed drugs
Shweta A. More, Akshay S. Patil, Nikhil S. Sakle, Santosh N. Mokale
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122 CRISPR systems: Novel approaches for detection and combating COVID-19
Fatemeh Safari, Mohammad Afarid, Banafsheh Rastegari, Afshin Borhani-Haghighi, Mazyar Barekati-Mowahed, Abbas Behzad-Behbahani
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123 Transcriptome network analyses in human coronavirus infections suggest a rational use of immunomodulatory drugs for COVID-19 therapy
Henry Sung-Ching Wong, Chin-Lin Guo, Gan-Hong Lin, Kang-Yun Lee, Yukinori Okada, Wei-Chiao Chang
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124 Comprehensive Consensus Analysis of SARS-CoV-2 Drug Repurposing Campaigns
Hazem Mslati, Francesco Gentile, Carl Perez, Artem Cherkasov
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125 Antiviral activity of green tea and black tea polyphenols in prophylaxis and treatment of COVID-19: A review
Susmit Mhatre, Tishya Srivastava, Shivraj Naik, Vandana Patravale
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126 Critical neurological features of COVID-19: Role of imaging methods and biosensors for effective diagnosis
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127 Screening of drug databank against WT and mutant main protease of SARS-CoV-2: Towards finding potential compound for repurposing against COVID-19
Tanuj Sharma, Mohammed Abohashrh, Mohammad Hassan Baig, Jae-June Dong, Mohammad Mahtab Alam, Irfan Ahmad, Safia Irfan
Saudi Journal of Biological Sciences. 2021; 28(5): 3152
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128 Therapeutic development by repurposing drugs targeting SARS-CoV-2 spike protein interactions by simulation studies
Qazi Mohammad Sajid Jamal, Varish Ahmad, Ali H Alharbi, Mohammad Azam Ansari, Mohammad A Alzohairy, Ahmad Almatroudi, Saad Alghamdi, Mohammad N. Alomary, Sami AlYahya, Nashwa Talaat Shesha, Suriya Rehman
Saudi Journal of Biological Sciences. 2021; 28(8): 4560
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129 Potential role of nicotinamide analogues against SARS-COV-2 target proteins
Mandeep Kumar Arora, Parul Grover, Syed Mohammed Basheeruddin Asdaq, Lovekesh Mehta, Ritu Tomar, Mohd. Imran, Anuj Pathak, Ashok Jangra, Jagannath Sahoo, Abdulhakeem S. Alamri, Walaa F. Alsanie, Majid Alhomrani
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130 Repurposing of Phytomedicine-Derived Bioactive Compounds with Promising Anti-SARS-CoV-2 Potential: Molecular Docking, MD Simulation and Drug-Likeness/ ADMET Studies
Mithun Rudrapal, Neelutpal Gogoi, Dipak Chetia, Johra Khan, Saeed Banwas, Bader Alshehri, Mohammed A. Alaidarous, Umesh D. Laddha, Shubham J. Khairnar, Sanjay G. Walode
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131 The identification of novel inhibitors of human angiotensin-converting enzyme 2 and main protease of Sars-Cov-2: A combination of in silico methods for treatment of COVID-19
Vahid Zarezade, Hamzeh Rezaei, Ghodratollah Shakerinezhad, Arman Safavi, Zahra Nazeri, Ali Veisi, Omid Azadbakht, Mahdi Hatami, Mohamad Sabaghan, Zeinab Shajirat
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132 Ligand-based quantitative structural assessments of SARS-CoV-2 3CLpro inhibitors: An analysis in light of structure-based multi-molecular modeling evidences
Nilanjan Adhikari, Suvankar Banerjee, Sandip Kumar Baidya, Balaram Ghosh, Tarun Jha
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133 A review on the effect of COVID-19 in type 2 asthma and its management
Srijit Ghosh, Srijita Das, Rupsa Mondal, Salik Abdullah, Shirin Sultana, Sukhbir Singh, Aayush Sehgal, Tapan Behl
International Immunopharmacology. 2021; 91: 107309
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134 Isolation of phytochemicals from Malva neglecta Wallr and their quantum chemical, molecular docking exploration as active drugs against COVID-19
Ahmad Irfan, Muhammad Imran, Noreen Khalid, Riaz Hussain, Muhammad Asim Raza Basra, Tanwir Khaliq, Mohsin Shahzad, Mohamed Hussien, Asma Tufail Shah, Muhammad Abdul Qayyum, Abdullah G. Al-Sehemi, Mohammed A. Assiri
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135 In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)
Phulen Sarma, Nishant Shekhar, Manisha Prajapat, Pramod Avti, Hardeep Kaur, Subodh Kumar, Sanjay Singh, Harish Kumar, Ajay Prakash, Deba Prasad Dhibar, Bikash Medhi
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136 A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin
Anwarul Hasan, Bilal Ahamad Paray, Arif Hussain, Fikry Ali Qadir, Farnoosh Attar, Falah Mohammad Aziz, Majid Sharifi, Hossein Derakhshankhah, Behnam Rasti, Masoumeh Mehrabi, Koorosh Shahpasand, Ali Akbar Saboury, Mojtaba Falahati
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137 Identification of bioactive compounds from Glycyrrhiza glabra as possible inhibitor of SARS-CoV-2 spike glycoprotein and non-structural protein-15: a pharmacoinformatics study
Saurabh K. Sinha, Satyendra K. Prasad, Md Ataul Islam, Shailendra S. Gurav, Rajesh B. Patil, Nora Abdullah AlFaris, Tahany Saleh Aldayel, Nora M. AlKehayez, Saikh Mohammad Wabaidur, Anshul Shakya
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138 Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target
K. G. Arun, C. S Sharanya, J. Abhithaj, Dileep Francis, C. Sadasivan
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139 Remdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease – in silico approach
Vankudavath Raju Naik, Manne Munikumar, Ungarala Ramakrishna, Medithi Srujana, Giridhar Goudar, Pittla Naresh, Boiroju Naveen Kumar, Rajkumar Hemalatha
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140 Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets
Mallikarjuna Nimgampalle, Vasudharani Devanathan, Ambrish Saxena
Journal of Biomolecular Structure and Dynamics. 2021; 39(14): 4949
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141 Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2
Parth Sarthi Sen Gupta, Satyaranjan Biswal, Dipankar Singha, Malay Kumar Rana
Journal of Biomolecular Structure and Dynamics. 2021; 39(14): 5327
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142 Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro)
Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne, Uddhavesh Sonavane, Asheet Kumar Nath, Hemant Darbari, Rajendra Joshi
Journal of Biomolecular Structure and Dynamics. 2021; 39(15): 5735
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143 Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis
Devashan Naidoo, Ayan Roy, Pallab Kar, Taurai Mutanda, Akash Anandraj
Journal of Biomolecular Structure and Dynamics. 2021; 39(16): 6218
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144 In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials
Seref Gul, Onur Ozcan, Sinan Asar, Alper Okyar, Ibrahim Baris, Ibrahim Halil Kavakli
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145 In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins
Meshari Alazmi, Olaa Motwalli
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146 Knowing and combating the enemy: a brief review on SARS-CoV-2 and computational approaches applied to the discovery of drug candidates
Mateus S.M. Serafim, Jadson C. Gertrudes, Débora M.A. Costa, Patricia R. Oliveira, Vinicius G. Maltarollo, Kathia M. Honorio
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147 Computational and in vitro experimental analyses of the anti-COVID-19 potential of Mortaparib and MortaparibPlus
Vipul Kumar, Anissa Nofita Sari, Hazna Noor Meidinna, Jaspreet Kaur Dhanjal, Chandru Subramani, Brohmomoy Basu, Sunil C. Kaul, Sudhanshu Vrati, Durai Sundar, Renu Wadhwa
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148 Enfuvirtide, an HIV-1 fusion inhibitor peptide, can act as a potent SARS-CoV-2 fusion inhibitor: an in silico drug repurposing study
Khadijeh Ahmadi, Alireza Farasat, Mosayeb Rostamian, Behrooz Johari, Hamid Madanchi
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149 4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2
Gurumallappa, R. R. Arun Renganathan, M. K. Hema, C. S. Karthik, Sandhya Rani, M. Nethaji, H.S Jayanth, P. Mallu, N. K. Lokanath, V. Ravishankar Rai
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150 Insilicoscreening of therapeutic potentials fromStrychnos nux-vomicaagainst the dimeric main protease (Mpro) structure of SARS-CoV-2
Birendra Kumar, P. Parasuraman, Thirupathihalli Pandurangappa Krishna Murthy, Manikanta Murahari, Vivek Chandramohan
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151 Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings
Pramod Avti, Arushi Chauhan, Nishant Shekhar, Manisha Prajapat, Phulen Sarma, Hardeep Kaur, Anusuya Bhattacharyya, Subodh Kumar, Ajay Prakash, Saurabh Sharma, Bikash Medhi
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152 In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2
Mithun Rudrapal, Abdul Rashid Issahaku, Clement Agoni, Atul R. Bendale, Akhil Nagar, Mahmoud E. S. Soliman, Deepak Lokwani
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153 Designing Self-Inhibitory fusion peptide analogous to viral spike protein against novel severe acute respiratory syndrome (SARS-CoV-2)
Indra Singh, Shalini Singh, Krishna Kumar Ojha, Neetu Singh Yadav
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154 In silico prediction of natural compounds as potential multi-target inhibitors of structural proteins of SARS-CoV-2
Jyoti Rani, Anasuya Bhargav, Faez Iqbal Khan, Srinivasan Ramachandran, Dakun Lai, Urmi Bajpai
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155 An insight into the simulation directed understanding of the mechanism in SARS CoV-2 N-CTD, dimer integrity, and RNA-binding: Identifying potential antiviral inhibitors
Arushi Chauhan, Pramod K. Avti, Nishant Shekhar, Manisha Prajapat, Phulen Sarma, Namrata Sangwan, Jitender Singh, Anusuya Bhattacharyya, Subodh Kumar, Hardeep Kaur, Saurabh Sharma, Ajay Prakash, Bikash Medhi
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156 Microbial based natural compounds as potential inhibitors for SARS-CoV-2 Papain-like protease (PLpro): a molecular docking and dynamic simulation study
S. Rahul, Angana Sarkar
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157 Emerging Potential of Metallodrugs to Target Coronavirus: Efficacy, Toxicity and their Mechanism of Action
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Asian Journal of Chemistry. 2021; 33(6): 1191
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158 A Comprehensive Summary of the Knowledge on COVID-19 Treatment
Yu Peng, Hongxun Tao, Senthil Kumaran Satyanarayanan, Kunlin Jin, Huanxing Su
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159 CNS implications of COVID-19: a comprehensive review
Priyanka Nagu, Arun Parashar, Tapan Behl, Vineet Mehta
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160 Genetic Risk Factors for the Development of COVID-19 Coronavirus Infection
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Russian Journal of Genetics. 2021; 57(8): 878
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161 Virtual Screening for the Identification of Potential Candidate Molecules Against Envelope (E) and Membrane (M) Proteins of SARS-CoV-2
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162 Comprehensive In Silico Screening of the Antiviral Potentialities of a New Humulene Glucoside from Asteriscus hierochunticus against SARS-CoV-2
Vincent O. Imieje, Ahmed A. Zaki, Ahmed M. Metwaly, Ahmad E. Mostafa, Eslam B. Elkaeed, Abiodun Falodun, Wagdy Eldehna
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163 The Current Status and Challenges in the Development of Vaccines and Drugs against Severe Acute Respiratory Syndrome-Corona Virus-2 (SARS-CoV-2)
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164 Pharmacological Significance of Hesperidin and Hesperetin, Two Citrus Flavonoids, as Promising Antiviral Compounds for Prophylaxis Against and Combating COVID-19
Pawan K. Agrawal, Chandan Agrawal, Gerald Blunden
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165 Comparative host–pathogen protein–protein interaction analysis of recent coronavirus outbreaks and important host targets identification
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166 Ocular Surface and Conjunctival Cytology Findings in Patients With Confirmed COVID-19
Erdinç Bozkurt, Serdar Özates, Ersin Muhafiz, Fatma Yilmaz, Okan Caliskan
Eye & Contact Lens: Science & Clinical Practice. 2021; 47(4): 168
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167 Model-informed drug repurposing: Viral kinetic modelling to prioritize rational drug combinations for COVID-19
Michael G. Dodds, Rajesh Krishna, Antonio Goncalves, Craig R. Rayner
British Journal of Clinical Pharmacology. 2021; 87(9): 3439
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168 Pharmacovigilance-based drug repurposing: The search for inverse signals via OpenVigil identifies putative drugs against viral respiratory infections
Ruwen Böhm, Claudia Bulin, Vicki Waetzig, Ingolf Cascorbi, Hans-Joachim Klein, Thomas Herdegen
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169 siRNA Therapeutics for the Therapy of COVID-19 and Other Coronaviruses
Muhammad Imran Sajid, Muhammad Moazzam, Yeseom Cho, Shun Kato, Ava Xu, J. J. Way, Sandeep Lohan, Rakesh K. Tiwari
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170 Membrane-Disrupting Molecules as Therapeutic Agents: A Cautionary Note
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171 The virus that shook the world: questions and answers about SARS-CoV-2 and COVID-19
Radostina Alexandrova, Pencho Beykov, Dobrin Vassilev, Marko Jukic, Crtomir Podlipnik
Biotechnology & Biotechnological Equipment. 2021; 35(1): 74
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172 COVID-19, Food Safety, and Consumer Preferences: Changing Trends and the Way Forward
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173 Metallo therapeutics for COVID-19. Exploiting metal-based compounds for the discovery of new antiviral drugs
Damiano Cirri, Alessandro Pratesi, Tiziano Marzo, Luigi Messori
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174 Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection
Ram Kothandan, Cashlin Anna Suveetha Gnana Rajan, Janamitra Arjun, Rejoe Raymond Michael Raj, Sowfia Syed
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175 Computational guided identification of potential leads from Acacia pennata (L.) Willd. as inhibitors for cellular entry and viral replication of SARS-CoV-2
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176 A Case Study: Analysis of Patents on Coronaviruses and Covid-19 for Technological Assessment and Future Research
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177 Efficient Production of Light Olefin Based on Methanol Dehydration: Simulation and Design Improvement
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178 Potential Leads from Liquorice Against SARS-CoV-2 Main Protease using Molecular Docking Simulation Studies
Saurabh K. Sinha, Satyendra K. Prasad, Md Ataul Islam, Sushil K. Chaudhary, Shashikant Singh, Anshul Shakya
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179 Lead Finding from Selected Flavonoids with Antiviral (SARS-CoV-2) Potentials Against COVID-19: An In-silico Evaluation
Uma Sankar Gorla, Koteswara Rao, Uma Sankar Kulandaivelu, Rajasekhar Reddy Alavala, Siva Prasad Panda
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180 Reverse vaccinology approach towards the in-silico multiepitope vaccine development against SARS-CoV-2
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181 Druggability of cavity pockets within SARS-CoV-2 spike glycoprotein and pharmacophore-based drug discovery
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182 Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of ACEIs Against SARS-CoV-2 Targeting the hACE2 Receptor
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183 Potential Therapeutic Targets and Vaccine Development for SARS-CoV-2/COVID-19 Pandemic Management: A Review on the Recent Update
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184 Pharmacological Properties of Zinc Drugs
G. V. Zaychenko, N. A. Gorchakova , O. V. Shumeiko , O. V. Klymenko, G. I. Doroshenko
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185 Potential of Marine Terpenoids against SARS-CoV-2: An In Silico Drug Development Approach
Alaka Sahoo, Shivkanya Fuloria, Shasank S. Swain, Sujogya K. Panda, Mahendran Sekar, Vetriselvan Subramaniyan, Maitreyee Panda, Ajaya K. Jena, Kathiresan V. Sathasivam, Neeraj Kumar Fuloria
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186 Tracking SARS-CoV-2: Novel Trends and Diagnostic Strategies
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187 Expanding Our Understanding of COVID-19 from Biomedical Literature Using Word Embedding
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188 The SARS-Coronavirus Infection Cycle: A Survey of Viral Membrane Proteins, Their Functional Interactions and Pathogenesis
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189 Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations
Rafat Zrieq, Iqrar Ahmad, Mejdi Snoussi, Emira Noumi, Marcello Iriti, Fahad D. Algahtani, Harun Patel, Mohd Saeed, Munazzah Tasleem, Shadi Sulaiman, Kaďss Aouadi, Adel Kadri
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190 Molecular Docking and Molecular Dynamics Aided Virtual Search of OliveNet™ Directory for Secoiridoids to Combat SARS-CoV-2 Infection and Associated Hyperinflammatory Responses
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