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Selection of SARS-CoV-2 main protease inhibitor using structure-based virtual screening.
- Source :
-
Future medicinal chemistry [Future Med Chem] 2022 Jan; Vol. 14 (2), pp. 61-79. Date of Electronic Publication: 2021 Nov 24. - Publication Year :
- 2022
-
Abstract
- Background: Conserved domains within SARS-CoV-2 nonstructural proteins represent key targets for the design of novel inhibitors. Methods: The authors aimed to identify potential SARS-CoV-2 NSP5 inhibitors using the ZINC database along with structure-based virtual screening and molecular dynamics simulation. Results: Of 13,840 compounds, 353 with robust docking scores were initially chosen, of which ten hit compounds were selected as candidates for detailed analyses. Three compounds were selected as coronavirus NSP5 inhibitors after passing absorption, distribution, metabolism, excretion and toxicity study; root and mean square deviation; and radius of gyration calculations. Conclusion: ZINC000049899562, ZINC000169336666 and ZINC000095542577 are potential NSP5 protease inhibitors that warrant further experimental studies.
- Subjects :
- Antiviral Agents chemistry
Antiviral Agents pharmacology
Coronavirus 3C Proteases metabolism
Drug Discovery
Humans
Molecular Docking Simulation
Molecular Dynamics Simulation
SARS-CoV-2 enzymology
COVID-19 Drug Treatment
Coronavirus 3C Proteases antagonists & inhibitors
Protease Inhibitors chemistry
Protease Inhibitors pharmacology
SARS-CoV-2 drug effects
Subjects
Details
- Language :
- English
- ISSN :
- 1756-8927
- Volume :
- 14
- Issue :
- 2
- Database :
- MEDLINE
- Journal :
- Future medicinal chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 34814706
- Full Text :
- https://doi.org/10.4155/fmc-2020-0380