Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches
Necmi Dege, Halil Gökçe, Onur Erman Doĝan, Gökhan Alpaslan, Tuğgan Ağar, S. Muthu, Yusuf Sert
Topics & Concepts
Density functional theoryChemistryMoleculeComputational chemistryBasis setHOMO/LUMOCarbon-13 NMRLipinski's rule of fiveSolvationProton NMRPhysical chemistryStereochemistryOrganic chemistryIn silicoBiochemistryGeneNonlinear Optical Materials ResearchFree Radicals and AntioxidantsSynthesis and biological activity