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

Akdemir A.

Journal of research in pharmacy (online), cilt.25, sa.6, ss.1010-1017, 2021 (ESCI, TRDizin)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 25 Sayı: 6
  • Basım Tarihi: 2021
  • Doi Numarası: 10.29228/jrp.96
  • Dergi Adı: Journal of research in pharmacy (online)
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.1010-1017
  • Bezmiâlem Vakıf Üniversitesi Adresli: Evet

Özet

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.