Structural activity, spectroscopic, Fukui, NCI, AIM, IGM combined with molecular docking and molecular dynamics simulation on 4-methylpyridinium 4-hydroxybenzoate-potent drug anti-leukemia cancer

P. Divya, V.S. Jeba Reeda, R. Suja, V. Bena Jothy

2023Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy38 citationsDOI

Topics & Concepts

Natural bond orbitalChemistryDocking (animal)Molecular dynamicsHOMO/LUMOElectrophileComputational chemistryMINDOStereochemistryMolecular descriptorMolecular mechanicsMoleculeQuantitative structure–activity relationshipDensity functional theoryOrganic chemistryMedicineCatalysisNursingSynthesis and biological activityMetal complexes synthesis and propertiesFree Radicals and Antioxidants