Preprint / Version 1

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

Authors

  • Mithun Rudrapal aDepartment of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research, Pune 411019, Maharashtra, India
  • Ismail Celik bDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri 38280, Turkey
  • Sampath Chinnam cDepartment of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University, Belgaum), Bengaluru 560054, Karnataka, India
  • Mohammad Ansari dDepartment of Epidemic Disease Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, Dammam 31441, Saudi Arabia
  • Johra Khan eDepartment of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Al Majmaah 11952, Saudi Arabia
  • Saad Alghamdi gLaboratory Medicine Department, Faculty of Applied Medical Sciences, Um Al-Qura University, Makkah 24382, Saudi Arabia
  • Mazen Almehmadi hDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia
  • James Zothantluanga iDepartment of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh 786004, Assam, India
  • Shubham Khairnar jMET Institute of Pharmacy, Bhujbal Knowledge City, Nasik 422003, Maharashtra, India

Keywords:

SARS-CoV-2, Mpro, PLpro, Spice phytochemicals, Molecular docking, Molecular dynamics

Abstract

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. Keywords: SARS-CoV-2, Mpro, PLpro, Spice phytochemicals, Molecular docking, Molecular dynamics

Author Biography

Johra Khan, eDepartment of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Al Majmaah 11952, Saudi Arabia

fHealth and Basic Sciences Research Center, Majmaah University, Al Majmaah 11952, Saudi Arabia

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