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

Şahin A. F., Küçükgüzel Ş. G., Akdemir A.

Journal of Research in Pharmacy, cilt.25, sa.6, ss.1010-1017, 2021 (ESCI, Scopus, TRDizin) identifier identifier

  • 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
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.1010-1017
  • Anahtar Kelimeler: ADRP, Covid-19, Docking, Molecular dynamics, Nsp15, PLpro, SARS-CoV-2
  • İstanbul Kent Üniversitesi Adresli: Hayır

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.