<abstract xmlns="http://www.w3.org/1999/xhtml">

Some compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The docked complex analysis shows that the ligands selectively bind with the target residues and binding affinity of amentoflavone (–10.1 kcal mol–1), isotheaflavin-3’-gallate (–9.8 kcal mol–1), tomentin A and D (–8.0 and –8.8 kcal mol–1), theaflavin-3,3’-digallate (–8.6 kcal mol–1), papyriflavonol A (–8.4 kcal mol–1), iguesterin (–8.0 kcal mol–1) and savinin (–8.3 kcal mol–1) were ranked above the binding affinity of the reference, co-crystal ligand, ML188, a furan-2-carboxamide-based compound. To pinpoint the drug-like compound among the top-ranked compounds, the Lipinski’s rule of five and pharmacokinetic properties of all the selected compounds were evaluated. The results detailed that savinin exhibits high gastrointestinal absorption and can penetrate through the blood-brain barrier. Also, modifying these natural scaffolds with excellent binding affinity may lead to discovering of anti-SARS CoV agents with promising safety profiles.
</abstract>

Some compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The docked complex analysis shows that the ligands selectively bind with the target residues and binding affinity of amentoflavone (–10.1 kcal mol–1), isotheaflavin-3’-gallate (–9.8 kcal mol–1), tomentin A and D (–8.0 and –8.8 kcal mol–1), theaflavin-3,3’-digallate (–8.6 kcal mol–1), papyriflavonol A (–8.4 kcal mol–1), iguesterin (–8.0 kcal mol–1) and savinin (–8.3 kcal mol–1) were ranked above the binding affinity of the reference, co-crystal ligand, ML188, a furan-2-carboxamide-based compound. To pinpoint the drug-like compound among the top-ranked compounds, the Lipinski’s rule of five and pharmacokinetic properties of all the selected compounds were evaluated. The results detailed that savinin exhibits high gastrointestinal absorption and can penetrate through the blood-brain barrier. Also, modifying these natural scaffolds with excellent binding affinity may lead to discovering of anti-SARS CoV agents with promising safety profiles.

Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: <italic>In silico</italic> identification

Faculty of Natural Science Department of Chemistry

Acta Pharmaceutica

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Promising inhibitors against main protease of SARS CoV-2 from medicinal plants:  identification

Some compounds reported as active against SARS CoV were selected, and docking studies were performed using the main protease of SARS CoV-2 as the receptor. The...

Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification

Article Category: Preliminary communication

Published Online: Dec 30, 2021

Page range: 159 - 169

Accepted: Sep 13, 2021

DOI: https://doi.org/10.2478/acph-2022-0020

Keywords
SARS CoV-2 main protease inhibitors, medicinal plants, molecular docking, ADMET properties

© 2022 Oluwakemi Ebenezer., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Promising inhibitors against main protease of SARS CoV-2 from medicinal plants: In silico identification

Article Category: Preliminary communication

Published Online: Dec 30, 2021

Page range: 159 - 169

Accepted: Sep 13, 2021

DOI: https://doi.org/10.2478/acph-2022-0020

KeywordsSARS CoV-2 main protease inhibitors, medicinal plants, molecular docking, ADMET properties

© 2022 Oluwakemi Ebenezer., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Keywords
SARS CoV-2 main protease inhibitors, medicinal plants, molecular docking, ADMET properties