Article ; Online: Catechin Derivatives as Inhibitor of COVID-19 Main Protease (Mpro): Molecular Docking Studies Unveil an Opportunity Against CORONA.
Combinatorial chemistry & high throughput screening
2020 Volume 25, Issue 1, Page(s) 197–203
Abstract: Background: A newly emergent strain of coronavirus (COVID-19) has affected almost the whole of the world's population. Currently, there is no specific vaccine or drug against COVID-19. Xu et al. (2020) built a homolog model of SARS-CoV-2 Mpro based on ... ...
Abstract | Background: A newly emergent strain of coronavirus (COVID-19) has affected almost the whole of the world's population. Currently, there is no specific vaccine or drug against COVID-19. Xu et al. (2020) built a homolog model of SARS-CoV-2 Mpro based on SARS-CoV Mpro, which is considered as a target to inhibit the replication of CoV. Objective: The aim of the current study was to find potential inhibitors of COVID-19 Mpro using docking analysis. Methods: Autodockvina was used to carry out Protein-Ligand docking. COVID-19 main protease Mpro was docked with catechin and its different synthetic derivatives. Nelfinavir, an antiretroviral drug belonging to protease inhibitors, was taken as the standard. Results: According to the result obtained, it was found that Compound (4) and Compound (1) have more affinity than nelfinavir. Conclusion: Compounds were found to have a great potential to become COVID-19 main protease Mpro inhibitor. Nevertheless, for their medicinal use, further investigation is necessary. |
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MeSH term(s) | Antiviral Agents/pharmacology ; COVID-19 ; Catechin/pharmacology ; Coronavirus 3C Proteases/antagonists & inhibitors ; Humans ; Molecular Docking Simulation ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects |
Chemical Substances | Antiviral Agents ; Protease Inhibitors ; Catechin (8R1V1STN48) ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) |
Language | English |
Publishing date | 2020-11-24 |
Publishing country | United Arab Emirates |
Document type | Journal Article |
ZDB-ID | 2064785-2 |
ISSN | 1875-5402 ; 1386-2073 |
ISSN (online) | 1875-5402 |
ISSN | 1386-2073 |
DOI | 10.2174/1871520620666201123101002 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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