Study on the chemical potential of apigenin, luteolin, quercetin, and myricetin using the molecular modeling

Abstract

In the present paper, the chemical potential of four flavonoids i.e. apigenin, luteolin, quercetin, and myricetin, of interest in the pharmaceutical industry was investigated using molecular modelling. The equilibrium geometry of molecular structures was calculated in the gas phase and ground state by using B3LYP hybrid functional in conjunction with a 6-311G(d,p) basis set. In order to assess the chemical potential of investigated flavonoids, the main quantum molecular descriptors, such as the dipole moment, the energy of the highest/lowest occupied/unoccupied molecular orbital, the gap energy, the electronegativity, the chemical hardness/softness, and the electrophilicity index have been computed. Also, the influence of the hydroxylation degree of chemical compounds on the chemical potential is discussed.