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.

4-Methylpyridinium 4-hydroxybenzoate (4MPH) has been investigated using calculations involving quantum chemical computations. Conformer using least energy had been found to be highly accurate by performing a PES. For 4MPH, charge transfers are predicted using NBO and HOMO-LUMO technique.