Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor against SARS-CoV-2: A Computational Study · arXivDesk
2012.00652Nov 8, 2020Candidature of combination drugs Favipiravir, Hydroxychloroquine and Oseltamivir as a potential lead inhibitor for targeting SARS-CoV-2 infections is established
Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor against SARS-CoV-2: A Computational Study
The virus SARS-CoV-2 has created a situation of global emergency all over the world from the last few months. We are witnessing a helpless situation due to COVID-19 as no vaccine or drug is effective against the disease. In the present study, we have tested the applicability of some combination drugs against COVID-19. We have tried to understand the mechanism of action of some repurposed drugs: Favipiravir (F), Hydroxychloroquine (H) and Oseltamivir (O). The ADME analysis have suggested strong inhibitory possibility of F, H, O combination towards receptor protein of 3CLpro of SARS-CoV-2 virus. The strong binding affinity, number of hydrogen bond interaction between inhibitor, receptor and lower inhibition constant computed from molecular docking validated the better complexation possibility of F+H+O: 3CLpro
Nearby in the stack
combination. Various thermodynamical output from Molecular dynamics (MD) simulations like potential energy (
Eg
), temperature (T), density, pressure, SASA energy, interaction energies, Gibbs free energy (
ΔGbind
) etc., also favored the complexation between F+H+O and CoV-2 protease. Our In-Silico results have recommended the strong candidature of combination drugs Favipiravir, Hydroxychloroquine and Oseltamivir as a potential lead inhibitor for targeting SARS-CoV-2 infections.