Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics
Pooja Yadav, Papia Chowdhury
Abstract
In the present study, we have done a comparative study on the efficacy of some currently used repurposed drugs: Oseltamivir (O), Favipiravir (F) and Hydroxychloroquine (H) in individual and in their combinational mode against CoV-2 infections. The ADME analysis has helped us to identify the inhibitory possibility of the tested drugs towards receptor 3CLpro protein of SARS-CoV-2. Various thermodynamical parameters obtained from Molecular Docking, Molecular dynamics (MD) and MMPBSA simulations like binding affinity, potential energy (Epot), RMSD, RMSF, SASA energy, interaction energies, Gibbs free energy (ΔGbind) etc. also helped us to verify the effectivity of mentioned drugs against CoV-2 protease.
Topics & Concepts
FavipiravirHydroxychloroquineCoronavirus disease 2019 (COVID-19)ADMESevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)2019-20 coronavirus outbreakPharmacologyVirologyMedicineComputational biologyPharmacokineticsBiologyInfectious disease (medical specialty)DiseasePathologyOutbreakComputational Drug Discovery MethodsPharmacological Receptor Mechanisms and EffectsCOVID-19 Clinical Research Studies