Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database.
Future Med Chem
; 13(4): 363-378, 2021 02.
Article
in English
| MEDLINE | ID: covidwho-1389653
ABSTRACT
Background:
The SARS-CoV-2 3CLpro is one of the primary targets for designing new and repurposing known drugs.Methodology:
A virtual screening of molecules from the Natural Product Atlas was performed, followed by molecular dynamics simulations of the most potent inhibitor bound to two conformations of the protease and into two binding sites.Conclusion:
Eight molecules with appropriate ADMET properties are suggested as potential inhibitors. The greatest benefit of this study is the demonstration that these ligands can bind in the catalytic site but also to the groove between domains II and III, where they interact with a series of residues which have an important role in the dimerization and the maturation process of the enzyme.Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Biological Products
/
SARS-CoV-2
Limits:
Humans
Language:
English
Journal:
Future Med Chem
Year:
2021
Document Type:
Article
Affiliation country:
FMC-2020-0248
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