{"id":13806,"date":"2018-03-09T09:00:14","date_gmt":"2018-03-09T09:00:14","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/aplicacion-de-la-qua%c2%admica-computacional-al-estudio-de-receptores-inotropicos-centrales\/"},"modified":"2018-03-09T09:00:14","modified_gmt":"2018-03-09T09:00:14","slug":"aplicacion-de-la-qua%c2%admica-computacional-al-estudio-de-receptores-inotropicos-centrales","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/aplicacion-de-la-qua%c2%admica-computacional-al-estudio-de-receptores-inotropicos-centrales\/","title":{"rendered":"Aplicaci\u00f3n de la qu\u00edmica computacional al estudio de receptores inotr\u00f3picos centrales"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Antonio Morreale De Le\u00f3n <\/strong><\/h2>\n<p>En la tesis se presentan distintas aplicaciones relacionadas con la qu\u00edmica computacional y su utilizaci\u00f3n en el modelado de centros activos y la proposici\u00f3n de farmac\u00f3foros en el caso de los receptores 5-ht3, nach, gly y gaba a, todos ellos dentro del tipo denominados ionotr\u00f3picos y asociados al sistema nervioso central.  el punto inicial de la aplicaciones que se exponen en la tesis es la aplicaci\u00f3n del m\u00e9todo basado en superposiciones llamado plantillas naturales. se basa en encontrar un fragmento equivalente a la estructura del neurotransmisor dentro de la estructura de la plantilla natural, que es un antagonista competitivo del receptor bajo estudio, con una estructura r\u00edgida o semi-r\u00edgida. las comparaciones que se realizan son a nivel est\u00e9rico, a trav\u00e9s de superposiciones midiendo el rms entre los \u00e1tomos elegidos para la superposici\u00f3n, y a nivel electrost\u00e1tico, calculando las superficies de potencial electrost\u00e1tico y comparando las densidades electr\u00f3nicas a trav\u00e9s del indice de carb\u00f3.  para el receptor gly se analizaron las similitudes entre una serie de agonistas y antagonistas con la plantilla natural estricnina, observ\u00e1ndoese tendencias comunes dentro de los agonistas y los antagonistas.  finalmente se propusieron dos farmac\u00f3foros, uno para cada tipo de ligandos. un an\u00e1lisis similar se realiz\u00f3 en el caso de ligandos relacionados con el receptor de gabaa, justific\u00e1ndose tendencias en las actividades biol\u00f3gicas y clasificando a los ligandos teniendo en cuenta la zona sobre la plantilla natural, bicuculina, donde se realiza la superposici\u00f3n.  en el caso del receptor 5-ht3 se realiz\u00f3 un an\u00e1lisis comfa sobre una serie de antagonistas competitivos del tipo arilpiperazina. Las conformaciones bioactivas se obtuvieron, seg\u00fan nuestro protocolo, a trav\u00e9s de superposiciones con la plantilla natural d-tubocurarina. El modelo estad\u00edstico final obtenido mostr\u00f3 tener un alto poder predictivo, tanto dentro como fu<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Aplicaci\u00f3n de la qu\u00edmica computacional al estudio de receptores inotr\u00f3picos centrales<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Aplicaci\u00f3n de la qu\u00edmica computacional al estudio de receptores inotr\u00f3picos centrales <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Antonio Morreale De Le\u00f3n <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Alcal\u00e1<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 15\/11\/2001<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Isabel Iriepa Canalda<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Antonio Garc\u00eda Garc\u00eda <\/li>\n<li> Casta\u00f1o gonz\u00e1lez obis dionisio (vocal)<\/li>\n<li>Luis Gand\u00eda Juan (vocal)<\/li>\n<li>feliu Masera cun\u00ed (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Antonio Morreale De Le\u00f3n En la tesis se presentan distintas aplicaciones relacionadas con la qu\u00edmica computacional y [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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