Naslov
Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database

Autori
Novak, Jurica ; Rimac, Hrvoje ; Kandagalla, Shivananda ; Grishina, Maria A. ; Potemkin, Vladimir A.

Izvornik
Future Medicinal Chemistry (1756-8919) 13 (2021), 4; 363-378

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
3CLpro ; natural product atlas ; molecular dynamics ; COVID-19 ; SARS-CoV-2 ; futalosine

Sažetak
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. Conclusions: 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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Farmacija

POVEZANOST RADA