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Computational studies of Some Phytochemicals against COVID 19 through Molecular Docking Approach

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Author Affiliations

  • 1Dept. of Chemistry, Shri Vaishnav Vidyapeeth Vishwavidyalaya, Indore, MP, India
  • 2Devi Ahilya Vishwavidyalaya, Takshshila Campus, Khandwa Road, Indore, MP, India

Res.J.chem.sci., Volume 12, Issue (1), Pages 26-30, February,18 (2022)

Abstract

COVID-19is declared as a pandemic The World Health Organization declared COVID-19 as a pandemic on March12th 2020 and it’s very difficult to control this pandemic because there is no active vaccine or drug accessible for corona virus. Therefore, the objective of preset study is to analyze the inhibitory action of bioactive molecules from medicinal plants on 6W63 protein from protein data bank by computational docking studies and compare the result with recent reported inhibitory effect of chlorquine and hydroxyl chloroquine. It is well recognized that there is no available of efficient vaccine or drug for corona virus. We performed computational studies of phytochemicals versus Covid-19 main protease (PDB ID 6W63) with Molegro Virtual Docker 2013.6.0. (MVD). In our study active ingredients of Allicinof Allium sativum (Binding energy: -5.61 kcal/mole) shows better results than Chloroquine and Hydroxyl Chloroquine with minimum side effect. Based on binding energy score and ADMET studies of under examine compound, we compare the ADMET studies of reference compounds, and it is our suggestion that these compounds can be analyzed against corona virus and after that it can used to develop antivirus drug.

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