In Silico Study Of Natural Compound Candidates As Promising Drugs For SARS-Cov-2

Abstract

Molecular docking is a highly sophisticated method that has been utilized in drug design in various biological fields. We are currently suffering from the global pandemic caused by the new coronavirus (SARS-CoV-2), which advanced rapidly and needs immediate action. Therefore, to find an effective anti-viral drug for SARS-CoV-2, thirteen natural products with high bioactivities against another series of viruses were screened for their interactions with the SARS-CoV-2 at different stages of viral development using molecular docking. Among the investigated herbal medicines, Saikosaponin C exhibited the highest docking scores and strong and stable binding interactions with all chosen proteins. The practical binding energy score of Saikosaponin C was -11.79 KJ/mol with 1O86 protease, which represents ACE2, the first infection stage target protein. Moreover, it also showed strong binding (-11.4 KJ/mol) to proteases PLpro (Papain-like protease) PDB = 4OW0, which represents the last stage of virus replication in the host cell. Therefore, we suggest that, after further validation and investigation, this extracted molecule can be used as a potential inhibitor against SARS-CoV-2.