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- W3108871909 abstract "Abstract 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 repurposing efficacy of some currently used 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 3CL pro 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:3CL pro combination. Various thermodynamical output from Molecular dynamics (MD) simulations like potential energy (E g ), temperature (T), density, pressure, SASA energy, interaction energies, Gibbs free energy (ΔG bind ) 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." @default.
- W3108871909 created "2020-12-07" @default.
- W3108871909 creator A5036965664 @default.
- W3108871909 creator A5065728147 @default.
- W3108871909 date "2021-06-21" @default.
- W3108871909 modified "2023-10-14" @default.
- W3108871909 title "Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor Against SARS-CoV-2: A Computational Study" @default.
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- W3108871909 doi "https://doi.org/10.21203/rs.3.rs-628277/v1" @default.
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