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An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study.
J Biomol Struct Dyn. 2020 May 13 [Online ahead of print]JB

Abstract

A new strain of a novel infectious disease affecting millions of people, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has recently been declared as a pandemic by the World Health Organization (WHO). Currently, several clinical trials are underway to identify specific drugs for the treatment of this novel virus. The inhibition of the SARS-CoV-2 main protease is necessary for the blockage of the viral replication. Here, in this study, we have utilized a blind molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 main protease, by screening a total of 33 molecules which includes natural products, anti-virals, anti-fungals, anti-nematodes and anti-protozoals. All the studied molecules could bind to the active site of the SARS-CoV-2 protease (PDB: 6Y84), out of which rutin (a natural compound) has the highest inhibitor efficiency among the 33 molecules studied, followed by ritonavir (control drug), emetine (anti-protozoal), hesperidin (a natural compound), lopinavir (control drug) and indinavir (anti-viral drug). All the molecules, studied out here could bind near the crucial catalytic residues, HIS41 and CYS145 of the main protease, and the molecules were surrounded by other active site residues like MET49, GLY143, HIS163, HIS164, GLU166, PRO168, and GLN189. As this study is based on molecular docking, hence being particular about the results obtained, requires extensive wet-lab experimentation and clinical trials under in vitro as well as in vivo conditions.Communicated by Ramaswamy H. Sarma.

Authors+Show Affiliations

Department of Chemistry, National Institute of Technology Meghalaya, Shillong, India.Department of Chemistry, National Institute of Technology Meghalaya, Shillong, India.Department of Chemistry, National Institute of Technology Meghalaya, Shillong, India.Department of Chemistry, National Institute of Technology Meghalaya, Shillong, India.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32362245

Citation

Das, Sourav, et al. "An Investigation Into the Identification of Potential Inhibitors of SARS-CoV-2 Main Protease Using Molecular Docking Study." Journal of Biomolecular Structure & Dynamics, 2020, pp. 1-11.
Das S, Sarmah S, Lyndem S, et al. An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study. J Biomol Struct Dyn. 2020.
Das, S., Sarmah, S., Lyndem, S., & Singha Roy, A. (2020). An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study. Journal of Biomolecular Structure & Dynamics, 1-11. https://doi.org/10.1080/07391102.2020.1763201
Das S, et al. An Investigation Into the Identification of Potential Inhibitors of SARS-CoV-2 Main Protease Using Molecular Docking Study. J Biomol Struct Dyn. 2020 May 13;1-11. PubMed PMID: 32362245.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study. AU - Das,Sourav, AU - Sarmah,Sharat, AU - Lyndem,Sona, AU - Singha Roy,Atanu, Y1 - 2020/05/13/ PY - 2020/5/5/pubmed PY - 2020/5/5/medline PY - 2020/5/5/entrez KW - SARS-CoV-2 Mpro KW - anti-fungals KW - anti-virals KW - molecular docking KW - natural products SP - 1 EP - 11 JF - Journal of biomolecular structure & dynamics JO - J. Biomol. Struct. Dyn. N2 - A new strain of a novel infectious disease affecting millions of people, caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has recently been declared as a pandemic by the World Health Organization (WHO). Currently, several clinical trials are underway to identify specific drugs for the treatment of this novel virus. The inhibition of the SARS-CoV-2 main protease is necessary for the blockage of the viral replication. Here, in this study, we have utilized a blind molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 main protease, by screening a total of 33 molecules which includes natural products, anti-virals, anti-fungals, anti-nematodes and anti-protozoals. All the studied molecules could bind to the active site of the SARS-CoV-2 protease (PDB: 6Y84), out of which rutin (a natural compound) has the highest inhibitor efficiency among the 33 molecules studied, followed by ritonavir (control drug), emetine (anti-protozoal), hesperidin (a natural compound), lopinavir (control drug) and indinavir (anti-viral drug). All the molecules, studied out here could bind near the crucial catalytic residues, HIS41 and CYS145 of the main protease, and the molecules were surrounded by other active site residues like MET49, GLY143, HIS163, HIS164, GLU166, PRO168, and GLN189. As this study is based on molecular docking, hence being particular about the results obtained, requires extensive wet-lab experimentation and clinical trials under in vitro as well as in vivo conditions.Communicated by Ramaswamy H. Sarma. SN - 1538-0254 UR - https://www.unboundmedicine.com/medline/citation/32362245/An_investigation_into_the_identification_of_potential_inhibitors_of_SARS_CoV_2_main_protease_using_molecular_docking_study_ L2 - http://www.tandfonline.com/doi/full/10.1080/07391102.2020.1763201 DB - PRIME DP - Unbound Medicine ER -
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