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

dc.creatorGÓMEZ-JERIA,JUAN S
dc.date2010-01-01
dc.date.accessioned2017-03-07T16:31:48Z
dc.date.available2017-03-07T16:31:48Z
dc.identifierhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000300024
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/403078
dc.descriptionWe 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.
dc.formattext/html
dc.languageen
dc.publisherSociedad Chilena de Química
dc.sourceJournal of the Chilean Chemical Society v.55 n.3 2010
dc.subjectDensity Functional Theory
dc.subjectFukui indices
dc.subjectsuperdelocalizabilities
dc.subjectstructure-activity relationships
dc.subjectreceptor affinity
dc.subjectperipheral benzodiazepine receptor
dc.titleA DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
dc.typeArtículos de revistas


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