Evaluation of vibrational, electronic, reactivity and bioactivity of propafenone—A spectroscopic, DFT and molecular docking approach
Jacob George, Johanan Christian Prasana, S. Muthu, Tintu K. Kuruvilla, Rinnu Sara Saji
Topics & Concepts
HyperpolarizabilityNatural bond orbitalComputational chemistryChemistryHOMO/LUMOBasis setMolecular orbitalLipinski's rule of fiveDocking (animal)Density functional theoryMoleculePolarizabilityOrganic chemistryMedicineNursingGeneIn silicoBiochemistryNonlinear Optical Materials ResearchChemical synthesis and pharmacological studiesSynthesis and biological activity