Molecular docking and ADMET study for searching multi targeted antiviral compounds against SARS-CoV-2: A computational approach

The recent pandemic caused by SARS-CoV-2 is a major health concern for the entire world. Fast transmission and the mortality rate of this disease is a serious threat to human society. By looking into its seriousness finding medication against this disease is the biggest task of the present time. In...

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Bibliographic Details
Published inInternational Journal of Applied Science and Engineering Vol. 18; no. 2; p. 004
Main Authors Ganesh Prasad Mishra, Debadash Panigrahi
Format Journal Article
LanguageChinese
Published 台灣 朝陽科技大學理工學院 01.06.2021
Subjects
ADMET
Antiviral compounds
Computational screening
COVID-19
Molecular docking
Multi-target
SARS-CoV-2
Scopus
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Summary:The recent pandemic caused by SARS-CoV-2 is a major health concern for the entire world. Fast transmission and the mortality rate of this disease is a serious threat to human society. By looking into its seriousness finding medication against this disease is the biggest task of the present time. In the present study, computational approach is used to find effective compounds against SARS-CoV-2 infections. 1452 compounds having potential antiviral activity were selected from PubChem database to search potential inhibitors for the therapeutic targets of SARS-CoV-2. Molecular docking and absorption, distribution, metabolism, elimination and toxicity (ADMET) properties study were performed using Maestro 12.4 (Schrodinger Suite). All the selected compounds were funneled down to six compounds which are found to be effective against all the five targets of SARS-CoV-2. Among six compounds, compound C6 is exhibited excellent docking score -8.93, -8.21, -7.93, -6.73 kcal/mol with main protease (Mpro), angiotensin-converting enzyme-2 (ACE2), RNA dependent RNA polymerase (RdRp), and endoribonuclease (NSP15) target proteins respectively.
ISSN:1727-2394