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Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor Against SARS-CoV-2: A Computational Study
Yadav et al., Research Square, doi:10.21203/rs.3.rs-628277/v1 (Preprint)
Yadav et al., Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor.., Research Square, doi:10.21203/rs.3.rs-628277/v1 (Preprint)
Jun 2021   Source   PDF  
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In Silico study showing stronger inhibition of SAR-CoV-2 for HCQ+favipiravir+oseltamivir compared to any of these alone or combinations of two of these drugs.
Yadav et al., 21 Jun 2021, preprint, 2 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Abstract: Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor Against SARS-CoV-2: A Computational Study Pooja Yadav Jaypee Institute of Information Technology PAPIA CHOWDHURY (  papia.chowdhury@jiit.ac.in ) Jaypee Institute of Information Technology https://orcid.org/0000-0001-9702-2553 Research Article Keywords: SARS-CoV-2, COVID-19, 3CLpro, Favipiravir, Hydroxychloroquine, Oseltamivir, RMSD, RMSF. Posted Date: June 21st, 2021 DOI: https://doi.org/10.21203/rs.3.rs-628277/v1 License:   This work is licensed under a Creative Commons Attribution 4.0 International License. Read Full License Repurposing the Combination Drug of Favipiravir, Hydroxychloroquine and Oseltamivir as a Potential Inhibitor against SARS-CoV-2:A Computational Study Pooja1 and Papia Chowdhury1* Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, India. 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 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:3CLprocombination. 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. Keywords: SARS-CoV-2, COVID-19, 3CLpro, Favipiravir, Hydroxychloroquine, Oseltamivir, RMSD, RMSF. *Corresponding author, Fax: +91 120 2400986 E-mail: papia.chowdhury@jiit.ac.in 1
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