A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect

Abstract

The agonist activity of the title compounds on GABAc receptor as well as GABA uptake inhibition activity is reported. B3LYP/6-311++G(d,p) calculations have been performed to obtain the quantum chemical descriptors such as global hardness, electrophilicity, the electronic chemical potential of the title compounds. Polarized continuum model has been used to explore the solvent effect on activity of the title compounds in four solvent media, viz., chloroform, ethanol, DMSO, and water. The results obtained from the quantum chemical calculations show that the calculated energy gap and the global hardness, as well as molecular electrostatic potential values, are in good agreement with the experimental data.