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

Authors
  • Rudrapal, Mithun1
  • Celik, Ismail2
  • Chinnam, Sampath3
  • Azam Ansari, Mohammad4
  • Khan, Johra5, 6
  • Alghamdi, Saad7
  • Almehmadi, Mazen8
  • Zothantluanga, James H9
  • Khairnar, Shubham J10
  • 1 Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research, Pune 411019, Maharashtra, India. , (India)
  • 2 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri 38280, Turkey. , (Turkey)
  • 3 Department of Chemistry, M. S. Ramaiah Institute of Technology (Affiliated to Visvesvaraya Technological University, Belgaum), Bengaluru 560054, Karnataka, India. , (India)
  • 4 Department of Epidemic Disease Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, Dammam 31441, Saudi Arabia. , (Saudi Arabia)
  • 5 Department of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Al Majmaah 11952, Saudi Arabia. , (Saudi Arabia)
  • 6 Health and Basic Sciences Research Center, Majmaah University, Al Majmaah 11952, Saudi Arabia. , (Saudi Arabia)
  • 7 Laboratory Medicine Department, Faculty of Applied Medical Sciences, Um Al-Qura University, Makkah 24382, Saudi Arabia. , (Saudi Arabia)
  • 8 Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, Taif 21944, Saudi Arabia. , (Saudi Arabia)
  • 9 Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh 786004, Assam, India. , (India)
  • 10 MET Institute of Pharmacy, Bhujbal Knowledge City, Nasik 422003, Maharashtra, India. , (India)
Type
Published Article
Journal
Saudi Journal of Biological Sciences
Publisher
Elsevier
Publication Date
May 01, 2022
Volume
29
Issue
5
Pages
3456–3465
Identifiers
DOI: 10.1016/j.sjbs.2022.02.028
PMID: 35233172
Source
Medline
Keywords
Language
English
License
Unknown

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. © 2022 The Author(s).

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