MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
Benalia Yabrir, Assia Belhassan, Tahar Lakhlifi, Guillermo Salgado M, Mohammed Bouachrıne, Patricio Muñoz C., Lorena Gerli Candia, R. Ramirez T. · Journal of the Chilean Chemical Society · 2021
The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement.Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies.In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main protease.The result indicates that Piperitol, Warfarin, cis-calamenen-10-ol and α-Cadinene are the structures with best affinity in the binding site of the studied enzyme and all of them respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties; so, these compounds could have more potent antiviral treatment of COVID-19 than the studied compounds, and they have important pharmacokinetic properties and bioavailability.