Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies
Kalirajan Rajagopal, Potlapati Varakumar, Baliwada Aparna, Gowramma Byran, Srikanth Jupudi
Abstract
was subjected to MD simulation at 100 ns to study the dynamic behaviour of protein-ligand complex.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
In silicoDocking (animal)ChemistryLopinavirHydroxychloroquineAutoDockMolecular dynamicsProteaseRitonavirProtein Data Bank (RCSB PDB)Coronavirus disease 2019 (COVID-19)Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)StereochemistryBiochemistryVirologyComputational chemistryEnzymeMedicineVirusViral loadDiseaseInfectious disease (medical specialty)GenePathologyAntiretroviral therapyNursingSynthesis and biological activityComputational Drug Discovery MethodsSynthesis and Characterization of Heterocyclic Compounds