New anti-viral drugs for the treatment of COVID-19 instead of favipiravir

Aktaş A., Tüzün B., Aslan R., Sayın K., Ataseven H.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, cilt.39, sa.18, ss.7263-7273, 2021 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 39 Sayı: 18
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1080/07391102.2020.1806112
  • Dergi Adı: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, EMBASE, MEDLINE
  • Sayfa Sayıları: ss.7263-7273
  • Anahtar Kelimeler: COVID19, RNA polymerase, favipiravir, MM-PBSA, ADME, MOLECULAR DOCKING, SOLUBILITY, EXPRESSION, GLIDE
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

The SARS-CoV-2 virus is a major problem in the world right now. Currently, all the attention of research centers and governments globally are focused on the investigation of vaccination studies and the discovery of small molecules that inhibit the SARS-CoV-2 virus in the treatment of patients. The goal of this study was to locate small molecules to be used against COVID19 instead of favipiravir. Favipiravir analogues were selected as drug candidates from the PubChem web tool. The RNA dependent RNA polymerase (RdRp) protein was selected as the target protein as favipiravir inhibits this protein in the human body. Initially, the inhibition activity of the studied compounds against RdRp of different virus types was investigated. Then, the inhibition properties of selected drug candidates and favipiravir were examined in detail against SARS-CoV-2 RdRp proteins. It was found that 2-oxo-1H-pyrazine-3-carboxamide performed better than favipiravir in the results of molecular docking, molecular mechanics Poisson-Boltzmann surface area (MM-PSBA) calculations, and ADME analyses. Communicated by Ramaswamy H. Sarma