Ab initio studies onl-2,4-diaminobutyric acid (l-DABA)

Fugler-Domenico, L.; Russell, C.S.; Sapse, Anne‐Marie

doi:10.1007/bf01374486

Cited by 3 publications

(1 citation statement)

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“…These calculations suggest that isolated GABA has a natural, nonzwitterionic structure; in addition, the solvated GABA has been previously studied using the same methods 36–41. The agonists or agonists of GABA have been previously studied, but are limited, for instance, the X‐Ray analysis of a monoclinic 42 and triclinic 43 form of the muscimol zwitterions and Quantum mechanical ab initio calculations on muscimol 43, DABA 44, CACA and TACA 45, 46 had previously been reported in past.…”

Section: Introductionmentioning

confidence: 99%

DFT and Ab initio computational study on the reactivity sites of the GABA and its agonists, such as CACA, TACA, DABA, and muscimol: In the gas phase and dielectric media

Serdaroğlu

2010

Int J of Quantum Chemistry

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The reactive behavior of GABA and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311þþG** basis set level, in the gas phase and dielectric media. The calculations have been performed to obtain optimized geometries, relative energies, net atomic charges, HOMO, and LUMO energies. Solvent effects have been analyzed using isodensity polarized continuum model (IPCM) for four different solvents, which are chloroform, ethanol, DMSO, and H 2 O. The results have suggested that both the amino group and carboxyl group have been two of the most important active site for interactions between all compounds and their receptors. In addition they have suggested that the amino group reflects the difference in biological activity for each all molecules. The structures of these agonists have provided an essential foundation for subsequent structure-activity analysis of ligand binding at GABA receptors, neuronal uptake inhibitors and transporters.

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