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

Rudrapal M., ÇELİK İ., Chinnam S., Azam Ansari M., Khan J., Alghamdi S., ...More

Saudi Journal of Biological Sciences, vol.29, no.5, pp.3456-3465, 2022 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 29 Issue: 5
  • Publication Date: 2022
  • Doi Number: 10.1016/j.sjbs.2022.02.028
  • Journal Name: Saudi Journal of Biological Sciences
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, CAB Abstracts, Directory of Open Access Journals
  • Page Numbers: pp.3456-3465
  • Keywords: SARS-CoV-2, Mpro, PLpro, Spice phytochemicals, Molecular docking, Molecular dynamics, BIOACTIVE COMPOUNDS, DOCKING, SPICES, HEALTH, VALIDATION, GLIDE
  • Kayseri University Affiliated: No


© 2022 The Author(s)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.