Background: Molecular docking has recently been used for drug design in the pharmaceutical industry and is a powerful method for identifying ligand-substrate interactions at the level of molecules. Because an anti-viral drug that targets new coronavirus key proteins needs to be developed urgently, in silico docking has been used to achieve this objective.
Materials and Methods: Thirteen herbs are known for their antioxidants, and their capacity to inhibit SARS-COV2 spike protein and key protease Mpro has been selected for antiviral properties. Pdb files were submitted to the swiss dock online registry for RBD (Receptor Binding Domain) region of spike protein and for Mpro and mol2 files for all herbs understudy. The docking results were analysed using chimaera software. For docking assessment, full-fitness energy and hydrogen bond interactions were considered. Via AMES and ADMET studies, pharmaceutical kinetic properties for compounds with good binding results were assessed.
Results: All compounds showed negative maximum fitness energy, suggesting that both SARS-COV2 spike protein and main protease are capable of complexing, but some of the herbs form very powerful hydrogen bonding with the spike protein RBD site and the Mpro catalytic site, such as coumarylquinic acid, while stigmasterol only has good spike protein binding. According to AMES test findings, both substances tend to be safe drugs for humans.
Conclusion: coumarylquinic acid and stigmasterol have strong silico-binding properties, further in vitro experiments require the use of viral infected human lung cells, and testing of the ability of compounds to inhibit viral entry and replication could support the findings of the analysis.
Please see the link :- https://www.journalarrb.com/index.php/ARRB/article/view/30260
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