dc.contributor.author | Serdaroglu, Goncagul | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:39:58Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:39:58Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 0376-4710 | |
dc.identifier.issn | 0975-0975 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/6611 | |
dc.description | WOS: 000415784500004 | en_US |
dc.description.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. | en_US |
dc.description.sponsorship | Cumhuriyet University, Sivas, Turkey [F-222] | en_US |
dc.description.sponsorship | The financial support of the scientific research projects of Cumhuriyet University (F-222), Sivas, Turkey is acknowledged. All calculations have been conducted at TUBITAK (the scientific and technological Research Council), ULAKBIM (Turkish academic Network and information center), High Performance and Grid Computing Center (TR-Grid e-Infrastructure), Turkey. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | NATL INST SCIENCE COMMUNICATION-NISCAIR | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Theoretical chemistry | en_US |
dc.subject | Density functional calculations | en_US |
dc.subject | Quantum chemical parameters | en_US |
dc.subject | Global hardness | en_US |
dc.subject | Electrophilicity | en_US |
dc.subject | Chemical reactivity | en_US |
dc.subject | Molecular electrostatic potential | en_US |
dc.subject | Energy gap | en_US |
dc.subject | Solvent effects | en_US |
dc.subject | GABA | en_US |
dc.subject | Chloroform | en_US |
dc.subject | Ethanol | en_US |
dc.title | A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect | en_US |
dc.type | article | en_US |
dc.relation.journal | INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY | en_US |
dc.contributor.department | [Serdaroglu, Goncagul] Cumhuriyet Univ, Fac Educ, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 56 | en_US |
dc.identifier.issue | 11 | en_US |
dc.identifier.endpage | 1153 | en_US |
dc.identifier.startpage | 1143 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |