Computational investigation of potent inhibitors against SARS-CoV-2 2′-O-methyltransferase (nsp16): Structure-based pharmacophore modeling, molecular docking, molecular dynamics simulations and binding free energy calculations
Liying Shi, Zeyu Wen, Yu Song, Jian Wang, Dayong Yu
Topics & Concepts
PharmacophoreVirtual screeningMolecular dynamicsDocking (animal)ChemistryComputational biologyProtein Data Bank (RCSB PDB)StereochemistryCoronavirusCoronavirus disease 2019 (COVID-19)BiologyComputational chemistryMedicineInfectious disease (medical specialty)PathologyNursingDiseaseComputational Drug Discovery MethodsCancer therapeutics and mechanismsMicrobial Natural Products and Biosynthesis