Methimazole and propylthiouracil design as a drug for anti-graves' disease: Structural studies, Hirshfeld surface analysis, DFT calculations, molecular docking, molecular dynamics simulations, and design as a drug for anti-graves' disease
Emmanuel Israel Edache, Adamu Uzairu, Paul Andrew Mamza, Gideon Adamu Shallangwa, Mohammad Azam, Min Kim
Topics & Concepts
ChemistryDocking (animal)PropylthiouracilMolecular dynamicsComputational chemistryDensity functional theoryIn silicoLead compoundDrugADMEBasis setGraves' diseasePharmacologyDiseaseBiochemistryInternal medicineIn vitroGeneNursingMedicineHormoneNonlinear Optical Materials ResearchSynthesis and biological activityComputational Drug Discovery Methods