In silico Evaluation on the Inhibition Efficacy of Five Antivirals on SARS-CoV-2 Protease (COVID-19)
Vinod Palayoor Raphael, K. S. Shaju · Indian Journal of Pharmaceutical Education and Research · 2020
Background: All over the world rigorous research attempts are going on to find a remedy for the spreading and prevention of the dreadful pandemic of 21 st century, the Coronavirus Disease (COVID-19).To discover an effective drug for curing and a preventive vaccine against this disease it will take more than one year.According to some medical practitioners certain antivirals which are used for other diseases can cure COVID-19.Aim: In the present investigation, five antivirals claiming to be effective therapeutic agents to mitigate the symptoms of COVID-19 were screened using computational docking studies on the main protease of coronavirus.Materials and Methods: Five antivirals considered are Favipiravir (FVR), Remdesivir (RMR), Hydroxychloroquine (HCQ), Lopinavir (LVR) and Ritonavir (RVR).The first three agents FVR, RMR and HCQ are used for the treatment of influenza, ebola and malaria respectively.Lopinavir and Ritonavir are the anti-HIV drugs.Favipiravir and Remdesivir are prod rugs and the active nucleotide metabolites (FVR-RTP and RMR-NTP) were taken for in silico docking investigations.AutoDockvina, EduPyMoL and Discovery Studio software's were used for the computational evaluation.Results: Among the studied molecules HCQ displayed lowest score for the binding energy (-6.1 kcal/mol) and LPR showed the highest value (-8.1 kcal/mol) on SARS-CoV-2 protease.The binding energy of the antivirals on the protease follows the order HCQ <RVR <RMR-NTP <FPR-RTP