Spectroscopic, quantum computational, topological, Fukui functions and molecular docking analysis on a potential anti-cancer molecule Nicotinamide by DFT method
Kothandaraman Rajkumar, V. Gokulakrishnan, S. Anand, R.R. Durga
Topics & Concepts
ChemistryDocking (animal)Computational chemistryNatural bond orbitalFukui functionMoleculeHOMO/LUMOMolecular orbitalDensity functional theoryAtomic orbitalOrganic chemistryQuantum mechanicsElectrophileCatalysisElectronMedicineNursingPhysicsNonlinear Optical Materials ResearchMetal complexes synthesis and propertiesSynthesis and biological activity