X-ray crystallographic study, molecular docking, molecular dynamics and DFT/ADMET analyses of carboxylsulfamides
Ali Dekir, Malika Berredjem, Khadidja Otmane Rachedi, Rania Bahadi, Seif Eddine Djouad, Sofiane Bouacida, Ismahene Grib, Nasır Iqbal, Rayenne Redjemia, Meriem Boussaker
Topics & Concepts
ChemistryMolecular dynamicsOrthorhombic crystal systemMoietyDensity functional theoryDocking (animal)CrystallographyBinding affinitiesConformational isomerismCrystal structureStereochemistryMolecular modelMoleculeComputational chemistryOrganic chemistryBiochemistryReceptorMedicineNursingEnzyme function and inhibitionMetal complexes synthesis and propertiesComputational Drug Discovery Methods