Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation
Y. Sheena Mary, Y. Shyma Mary, Ali Shokuhi Rad, Rohitash Yadav, İsmail Çeli̇k, S. Sarala
Topics & Concepts
ChemistryComputational chemistryDocking (animal)ElectrophileMolecular dynamicsSorafenibCovalent bondDensity functional theoryIonic bondingIntermolecular forceNucleophileChemical physicsMoleculeIonOrganic chemistryHepatocellular carcinomaMedicineBiologyCancer researchNursingCatalysisFree Radicals and AntioxidantsMetal complexes synthesis and propertiesComputational Drug Discovery Methods