DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CLpro) of SARS-CoV-2
Pooja Yadav, Meenakshi Rana, Papia Chowdhury
Topics & Concepts
ChemistryProteaseDocking (animal)FavipiravirVirologyVirusCoronavirus disease 2019 (COVID-19)Molecular dynamicsIntermolecular forceHydrogen bondSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)DrugPharmacologyComputational chemistryNanotechnologyInfectious disease (medical specialty)DiseaseEnzymeBiochemistryMoleculeOrganic chemistryMedicinePathologyMaterials scienceNursingComputational Drug Discovery MethodsNonlinear Optical Materials ResearchSynthesis and biological activity