Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants - Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) - A molecular docking and simulation study.

Content Provider	Europe PMC
Author	Murugesan, Selvakumar Kottekad, Sanjay Crasta, Inchara Sreevathsan, Sivakumar Usharani, Dandamudi Perumal, Madan Kumar Mudliar, Sandeep Narayan
Copyright Year	2021
Abstract	Coronavirus Disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was declared a global pandemic by WHO in 2020. In this scenario, SARS-CoV-2 main protease (COVID-19 Mpro), an enzyme mainly involved in viral replication and transcription is identified as a crucial target for drug discovery. Traditionally used medicinal plants contain a large amount of bioactives and pave a new path to develop drugs and medications for COVID-19. The present study was aimed to examine the potential of Emblica officinalis (amla), Phyllanthus niruri Linn. (bhumi amla) and Tinospora cordifolia (giloy) bioactive compounds to inhibit the enzymatic activity of COVID-19 Mpro. In total, 96 bioactive compounds were selected and docked with COVID-19 Mpro and further validated by molecular dynamics study. From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 Mpro. Drug-likeness, ADEMT and bioactivity score prediction of best drug candidates were evaluated by DruLiTo, pkCSM and Molinspiration servers, respectively. Overall, the in silico results confirmed that the validated bioactives could be exploited as promising COVID-19 Mpro inhibitors.
Related Links	https://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC8302490&blobtype=pdf
ISSN	00104825
Journal	Computers in Biology and Medicine [Comput Biol Med]
Volume Number	136
DOI	10.1016/j.compbiomed.2021.104683
PubMed Central reference number	PMC8302490
PubMed reference number	34329860
e-ISSN	18790534
Language	English
Publisher	Published by Elsevier Ltd.
Publisher Date	2021-07-24
Access Restriction	Open
Rights License	Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active. © 2021 Published by Elsevier Ltd.
Subject Keyword	COVID-19 SARS-CoV-2 Main protease Medicinal plants Molecular docking Molecular dynamics
Content Type	Text
Resource Type	Article
Subject	Health Informatics Computer Science Applications