DTF Study and Biological Activity of Some Methylxanthines

Abstract

Biologically active methylxanthines were investigated using density functional theory at B3LYP/6-31G* level. Electronic chemical potential, HOMO/LUMO gap, dipole moment, vibration frequencies, electrophilicity, chemical hardness, and logP were calculated. Results correlated with pharmacological properties and could support future quantitative structure-activity relationship analysis.