Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases
Banoth Karan Kumar, Faheem Faheem, Kondapalli Venkata Gowri Chandra Sekhar, Rupal Ojha, Vijay Kumar Prajapati, Aravinda Pai, Sankaranarayanan Murugesan
Abstract
occupied the active site of the target, the main protease like that of the co-crystal ligand. These molecules may emerge as a promising ligands against SARS-CoV-2 and thus needs further detailed investigations. Communicated by Ramaswamy H. Sarma.
Topics & Concepts
PharmacophoreVirtual screeningDocking (animal)ChemistryMolecular dynamicsProtein Data Bank (RCSB PDB)ProteaseSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Natural productLigand (biochemistry)StereochemistryDOCKCoronavirus disease 2019 (COVID-19)Molecular mechanicsSmall moleculeDatabaseComputational biologyEnzymeBiochemistryComputational chemistryBiologyMedicineDiseaseReceptorComputer scienceInfectious disease (medical specialty)PathologyNursingComputational Drug Discovery MethodsSynthesis and biological activityDiverse Scientific Research Studies