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

Akdemir A.

Journal of research in pharmacy (online), vol.25, no.6, pp.1010-1017, 2021 (ESCI)

  • Publication Type: Article / Article
  • Volume: 25 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.29228/jrp.96
  • Journal Name: Journal of research in pharmacy (online)
  • Journal Indexes: Emerging Sources Citation Index (ESCI), TR DİZİN (ULAKBİM)
  • Page Numbers: pp.1010-1017
  • Bezmialem Vakıf University Affiliated: Yes

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.