IN SILICO METHOD FOR SEARCHING POTENTIAL INHIBITORS OF SOUTHEAST ASIAN REGIONAL MEDICINAL PLANTS AGAINST THE MAIN PROTEASE STRUCTURE OF SARS COV-2 VIA AUTODOCK VINA

Dr.R. Venkatakrishnan , K.Rajkumar , A.Raveen kumar , R.Sakthivel , G.Subash

SARS CoV-2, LIPINSKI Rule, swiss-ADME, phytochemicals, molecular docking

Southeast Asian medicinal herbs with physiological action that include phytochemicals were examined for drug-like characteristics.20 phytochemicals were selected from 178 phytochemicals that were evaluated using the LIPINSKI rule of five and swiss-ADME. The spike proteins of the cov-2 variants were docked with these phytochemicals using Autodock Vina. Linalool taken as a standard in docking analysis, exhibited a binding affinity of -4.5 kcal/mol , -4.1 kcal/mol and -4.6 kcal/mol with respect to three cov-2 SARS spike variant respectively. Among the 60 docked result most alocasia and apigenin flavone glucoside shows very good docking scores. Alocasin B and vitexin produced a highest docking score of -10.1 kcal/mol and -10.3 kcal/mol with respect the spike protein of 6LU7. Alocasin B and Campesterol shows highest docking score of -8.3 kcal/mol and -8.3 kcal/mol with the spike protein of 6LZG. Campesterol and Alpha-muurolol produced a highest binding affinity score of -10.7 kcal/mol and -7.8 kcal/mol with the spike protein of 6M0J and are the prospective candidates for antiviral medications that might be used to treat the SARS-CoV-2 spike variants.

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"IN SILICO METHOD FOR SEARCHING POTENTIAL INHIBITORS OF SOUTHEAST ASIAN REGIONAL MEDICINAL PLANTS AGAINST THE MAIN PROTEASE STRUCTURE OF SARS COV-2 VIA AUTODOCK VINA", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.8, Issue 12, page no.661 - 670, December-2023, Available :https://ijsdr.org/papers/IJRTI2312087.pdf

Volume 8 Issue 12, December-2023

Pages : 661 - 670

Paper Reg. ID: IJSDR_209621

Published Paper Id: IJRTI2312087

Downloads: 000347464

Research Area: Pharmacy

Country: Krishnagiri , Tamilnadu , India

Published Paper PDF: https://ijsdr.org/papers/IJRTI2312087

Published Paper URL: https://ijsdr.org/viewpaperforall?paper=IJRTI2312087

ISSN: 2455-2631 | IMPACT FACTOR: 9.15 Calculated By Google Scholar | ESTD YEAR: 2016

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 9.15 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Publisher: IJSDR(IJ Publication) Janvi Wave

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