A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, vol.56, no.11, pp.1143-1153, 2017 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 56 Issue: 11
- Publication Date: 2017
- Journal Name: INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.1143-1153
- Keywords: Theoretical chemistry, Density functional calculations, Quantum chemical parameters, Global hardness, Electrophilicity, Chemical reactivity, Molecular electrostatic potential, Energy gap, Solvent effects, GABA, Chloroform, Ethanol, GAMMA-AMINOBUTYRIC-ACID, ELECTROSTATIC POTENTIALS, NEUROTRANSMITTERS, STABILIZATION, RECEPTORS, MUSCIMOL, FEATURES, DENSITY, CHARGES
- Sivas Cumhuriyet University Affiliated: Yes
Abstract
The agonist activity of the title compounds on GABA(c) 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.