Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies.

Rudrapal M., Celik İ., Chinnam S., Azam Ansari M., Khan J., Alghamdi S., ...Daha Fazla

Saudi journal of biological sciences, cilt.29, sa.5, ss.3456-3465, 2022 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 29 Sayı: 5
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.sjbs.2022.02.028
  • Dergi Adı: Saudi journal of biological sciences
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Directory of Open Access Journals
  • Sayfa Sayıları: ss.3456-3465
  • Anahtar Kelimeler: SARS-CoV-2, Mpro, PLpro, Spice phytochemicals, Molecular docking, Molecular dynamics, BIOACTIVE COMPOUNDS, DOCKING, SPICES, HEALTH, VALIDATION, GLIDE
  • Erciyes Üniversitesi Adresli: Evet

Özet

The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral enzymes have been recognized as one of the most favorable targets for drug discovery against SARS-CoV-2. In the present study, we screened 225 phytocompounds present in 28 different Indian spices to identify compounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro. Molecular docking, molecular dynamics simulation, molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding free energy calculations, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies were done. Based on binding affinity, dynamics behavior, and binding free energies, the present study identifies pentaoxahexacyclo-dotriacontanonaen-trihydroxybenzoate derivative (PDT), rutin, and dihyroxy-oxan-phenyl-chromen-4-one derivative (DOC), luteolin-7-glucoside-4'-neohesperidoside as promising inhibitors of SARS-CoV-2 Mpro and PLpro, respectively.