Biological and Medicinal Chemistry

Potential Phytopharmaceutical Constituents of Solanum Trilobatum L. as Significant Inhibitors Against COVID-19: Robust-Binding Mode of Inhibition by Molecular Docking, PASS-Aid Bioactivity and ADMET Investigations

Abstract

The novel coronavirus is better known as COVID–19 caused by Severe Acute Respiratory Syndrome Corona–Virus 2 (SARS–CoV–2) which initially outburst at Wuhan in China on December 2019 and spread very rapidly around the globe. Scientists from the global regions endeavours to still probe for detecting potential treatment and discover effective therapeutic drug candidates for this unabated pandemic. In our article, we reported the molecular docking, bioactivity score, ADME and toxicity prediction of the phytoconstituents of Solanum trilobatum Linn. such as Solanidine, Solasodine and a–Solanine as potential inhibitors against the main protease (Mpro) of SARS–CoV–2 tropism. The molecular docking of Solanidine, Solasodine and a–Solanine has revealed that it bounded deep into the active cavity site on the Mpro. Further, the pharmacodynamics and bioactivity profile has confirmed that the molecules obeyed the Lipinski’s rule and will be used as notably treasured lead drug candidates to pursue further biochemical and cell–based assays to explore its potential against COVID–19 pandemic. Thus, envisioning thought–provoking research certainly provide new leads for the global researchers.

Content

Thumbnail image of Manuscript_09.08.2020.pdf

Supplementary material

Thumbnail image of Supplementary Information_09.08.2020.pdf
Supplementary Information 09.08.2020
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Tables 09.08.2020
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Figures 09.08.2020
Thumbnail image of Manuscript_09.08.2020.doc
Manuscript 09.08.2020
Thumbnail image of Tables_09.08.2020.doc
Tables 09.08.2020
Thumbnail image of Figures_09.08.2020 .doc
Figures 09.08.2020
Thumbnail image of Supplementary Information_09.08.2020.doc
Supplementary Information 09.08.2020