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

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Research Articles | Published:

Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
Pub Email:
Doi: 10.1007/s42535-020-00162-1
First Page: 766
Last Page: 781
Views: 1896

Keywords: Coronavirus, Phytochemicals, Molecular docking, Molecular dynamics


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.

Coronavirus, Phytochemicals, Molecular docking, Molecular dynamics

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Author Information

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

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

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

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