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Digging for the discovery of SARS-CoV-2 nsp12 inhibitors: a pharmacophore-based and molecular dynamics simulation study: Supplementary tables

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posted on 2022-08-08, 10:11 authored by Fatemeh Sana Askari, Mohsen Ebrahimi, Jabbar Parhiz, Mina Hassanpour, Alireza Mohebbi, Abbas Mirshafiey

Aim: COVID-19 is a global health threat. Therapeutics are urgently needed to cure patients severely

infected with COVID-19. Objective: to investigate potential candidates of nsp12 inhibitors by searching

for druggable cavity pockets within the viral protein and drug discovery. Methods: A virtual screening of

ZINC natural products on SARS-CoV-2 nsp12’s druggable cavity was performed. A lead compound with

the highest affinity to nsp12 was simulated dynamically for 10 ns. Results: ZINC03977803 was nominated

as the lead compound. The results showed stable interaction between ZINC03977803 and nsp12 during

10 ns. Discussion: ZINC03977803 showed stable interaction with the catalytic subunit of SARS-CoV-2,

nsp12. It could inhibit the SARS-CoV-2 life cycle by direct interaction with nsp12 and inhibit RdRp complex