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izvor podataka: crosbi

Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database (CROSBI ID 286896)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Novak, Jurica ; Rimac, Hrvoje ; Kandagalla, Shivananda ; Grishina, Maria A. ; Potemkin, Vladimir A. Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database // Future Medicinal Chemistry, 13 (2021), 4; 363-378. doi: 10.4155/fmc-2020-0248

Podaci o odgovornosti

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

engleski

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

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.

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

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Podaci o izdanju

13 (4)

2021.

363-378

objavljeno

1756-8919

1756-8927

10.4155/fmc-2020-0248

Povezanost rada

Farmacija, Interdisciplinarne prirodne znanosti, Kemija

Poveznice
Indeksiranost