Molecular modelling studies to suggest novel scaffolds against SARS-CoV-2 target enzymes

Year 2021, Volume: 25 Issue: 6, 1010 - 1017, 28.06.2025

Ahmet Fatih Şahin Ş. Güniz Küçükgüzel , Atilla Akdemir

Abstract

In this study, molecular modelling study of previously synthesized compounds against SARS-CoV-2 target enzyme was performed. A subset of 156 compounds from an in-house database has been subjected to molecular modelling studies against the SARS-CoV-2 ADP-ribose phosphatase (ADRP, NSP3), Papain-like protease (PLpro), and uridine specific endoribonuclease (NSP15) enzymes. We have identified one compound that is expected to inhibit the SARS-CoV-2 ADRP enzyme and one compound that is expected to inhibit the NSP15 enzyme.

Keywords

SARS-CoV-2 , Covid-19 , ADRP , PLpro , Nsp15 , docking , molecular dynamics

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