Open AccessStudy on the chemical potential of apigenin, luteolin, quercetin, and myricetin using the molecular modeling
Author(s) -
Steluţa Gosav,
Adriana Hodorogea,
Dan Maftei
Publication year - 2021
Publication title -
analele universităţii "dunărea de jos" din galaţi. fascicula ii, matematică, fizică, mecanică teoretică
Language(s) - English
Resource type - Journals
eISSN - 2668-7151
pISSN - 2067-2071
DOI - 10.35219/ann-ugal-math-phys-mec.2021.1.09
Subject(s) - myricetin , quercetin , chemistry , luteolin , apigenin , computational chemistry , electronegativity , basis set , homo/lumo , molecular orbital , molecule , quantum chemical , chemical physics , kaempferol , flavonoid , density functional theory , organic chemistry , antioxidant
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.