Mangosuthu University of Technology (MUT)
Ebenezer OO, Promising inhibitors against main protease of SARS CoV-2.pdf (2.02 MB)

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

Download (2.02 MB)
journal contribution
posted on 2023-02-21, 09:25 authored by Oluwakemi Ebenezer, Michael Shapi

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), to?mentin A and D (‒8.0 and ‒8.8 kcal mol‒1), theaflavin-3,3’-di?gallate (‒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 bar?rier. Also, modifying these natural scaffolds with excellent  binding affinity may lead to discovering of anti-SARS CoV  agents with promising safety profiles 


Mangosuthu University of Technology.