VEGETOS: An International Journal of Plant Research & Biotechnology
(Society For Plant Research)

Research Articles

A SOCIETY FOR PLANT RESEARCH PUBLICATION


Volume: 33, Issue: 4, December 2020


Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
Website:www.vegetosindia.org
Pub Email: contact@vegetosindia.org
Views: 180

Doi: 10.1007/s42535-020-00162-1
Doi Link: https://doi.org/10.1007/s42535-020-00162-1
First Page: 766
Last Page: 781
Published: 16 October, 2020

Molecular docking analysis of selected phytochemicals against SARS-CoV-2 Mpro receptor


Abstract:

Presently world is on a war with the novel coronavirus and with no immediate treatments available the scourge caused by the SARS-CoV-2 is increasing day by day. A lot of researches are going on for the potential drug candidate that could help the healthcare system in this fight. Plants are a natural data bank of bioactive compounds. Many phytochemicals are being studied for various ailments including cancer, bacterial and viral infections, etc. The present study aims to screen 38 bioactive compounds from 5 selected plants viz., Azadirachta indica, Curcuma longa, Zingiber officinale, Ocimum basilicum and Panax ginseng against SARS-CoV-2. Lipinski’s rule was taken as the foundation for initial screening. Shortlisted compounds were subjected to molecular docking study with Mpro receptor present in SARS-CoV-2. The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit Mpro activity and their binding energies are − 9.51 kcal/mol, − 8.47 kcal/mol, − 8.66 kcal/mol and − 9.63 kcal/mol respectively. Based on bioavailability radar studies gedunin and epoxyazadiradione are the two most potent compounds which are used for molecular dynamics simulation studies. Molecular dynamics studies showed that gedunin is more potent than epoxyazadiradione. To find the effectiveness and to propose the exact mechanism, in-vitro studies can be further performed on gedunin.

Vegetos

Keywords:


Coronavirus, Phytochemicals, Molecular docking, Molecular dynamics


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Acknowledgements :




Author Information:



Saksham Garg
Department of Biotechnology, Delhi Technological University, Delhi, India

Ashutosh Anand
Department of Biotechnology, Delhi Technological University, Delhi, India


Yash Lamba
Cluster Innovation Center, University of Delhi, Delhi, India

Arpita Roy
Department of Biotechnology, School of Engineering and Technology, Sharda University, Greater Noida, India

arbt2014@gmail.com




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