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vol.55 número3ELECTROCHEMICAL STUDIES AND EXTRACTION OF CHEMICAL AND ELECTROCHEMICAL PARAMETERS OF ZN(II) ION AT MERCURY ELECTRODE VIA CONVOLUTIVE VOLTAMMETRY AND DIGITAL SIMULATION METHODSGAS CHROMATOGRAPHY COUPLED WITH MASS SPECTROMETRY DETECTION FOR THE VOLATILE PROFILING OF VITIS VINIFERA CV. CARMÉNÈRE WINES índice de autoresíndice de assuntospesquisa de artigos
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Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

GOMEZ-JERIA, JUAN S. A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES. J. Chil. Chem. Soc. [online]. 2010, vol.55, n.3, pp.381-384. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072010000300024.

We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity for a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamide derivatives. As expected for a receptor that evolved over many millions of years, the interaction is charge-and orbital-controlled because it involves net charges and reactivity indices from definite molecular orbitals. The conditions for high receptor affinity are obtained and commented on. A partial pharmacophore model is suggested and discussed. This is the first time that an all-electron calculation combined with a model-based method is employed in QSAR studies.

Palavras-chave : Density Functional Theory; Fukui indices; superdelocalizabilities; structure-activity relationships; receptor affinity; peripheral benzodiazepine receptor.

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