Virtual structure-based docking, WaterMap, and molecular dynamics guided identification of the potential natural compounds as inhibitors of protein-tyrosine phosphatase 1B
B Manasa, Suman Manandhar, Gangadhar Hari, Keerthi Priya, Harish Kumar, K. Sreedhara Ranganath Pai
Topics & Concepts
ChemistryDocking (animal)In silicoVirtual screeningMolecular dynamicsProtein tyrosine phosphataseComputational biologyIn vivoSmall moleculeIn vitroPharmacologyBiochemistryEnzymeComputational chemistryBiologyMedicineBiotechnologyNursingGeneProtein Tyrosine PhosphatasesComputational Drug Discovery MethodsBioactive Compounds and Antitumor Agents