DTF Study and Biological Activity of Some Methylxanthines

Abstract

Using quantum chemical methods (density functional theory level), biologically active methylxanthines were investigated. All calculations were performed at B3LYP/6-31G* level of theory. The electronic chemical potential, highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) gap, dipole moment, vibration frequencies, electrophilicity, chemical hardness and logP were calculated. Obtained results correspond well with some of the pharmacological properties. Calculated properties could be useful for quantitative structure-activity relationship (QSAR) analysis which will be performed in the future.