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Authordc.contributor.authorSolís Gutiérrez, Roberto 
Authordc.contributor.authorGómez Jeria, Juan 
Cita de ítemdc.identifier.citationResearch Journal of Pharmaceutical, Biological and Chemical Sciences 5(2) March - April 2014en_US
Abstractdc.description.abstractWe carried out an investigation and analysis of the relationships between the electronic structure and the metabotropic glutamate receptor subtype 5 affinity for a series of 2-amino- and 2-halothiazole derivatives using a model-based method. The electronic structure of all the molecules was calculated within the Density Functional Theory at the B3LYP/6-31g(d,p) level with full geometry optimization. Linear multiple regression analysis techniques were employed to find the best relationship between receptor binding affinity and local atomic reactivity indices belonging to a common skeleton. The variation of the receptor binding affinity is related to the variation of a set of three local atomic reactivity indices. The corresponding partial interaction pharmacophore is construed. The interaction with the receptor seems to be orbital-controlled. This is another example showing the absolute necessity of using formal quantum-chemical methods to study the microscopic basis of drug action.en_US
Type of licensedc.rightsAtribución-NoComercial-SinDerivadas 3.0 Chile*
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Keywordsdc.subjectLocal atomic reactivity indicesen_US
Keywordsdc.subjectMetabotropic glutamate receptoren_US
Títulodc.titleA Density Functional Theory Study Of The Relationships Between Electronic Structure And Metabotropic Glutamate Receptor Subtype 5 Affinity Of 2- Amino- And 2-Halothiazole Derivativesen_US
Document typedc.typeArtículo de revista

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Atribución-NoComercial-SinDerivadas 3.0 Chile
Except where otherwise noted, this item's license is described as Atribución-NoComercial-SinDerivadas 3.0 Chile