Reactividad química de la insulina 2HIU empleando la función Fukui

摘要: espanolEn el presente trabajo analizamos la reactividad quimica de 10 conformeros experimentales reportados para insulina humana 2HIU. A traves del metodo semiempirico PM6 se calcularon descriptores derivados teoria funcionales densidad, tales como energia ionizacion, dureza, electrofilicidad y orbitales frontera. Adicionalmente 2HIU fue optimizada a escalamiento lineal MOZYME nivel ONIOM(B3LYP/6-311++G(2p,2d)//UFF). Los resultados obtenidos indican que geometria en region las cisteinas CYS7A-CYS7B es similar predicha por Solo conformero 6 reportado Hue et al mostro actividad cisteinas, posicion ha identificado experimentalmente con biologica insulina. sugieren un cambio conformacion cambia drasticamente pudiendo inhibir su biologica. catalaEn present treball analitzem reactivitat conformers experimentals reportats per Mitjancant metode semiempiric van calcular descriptors derivats dels funcionals densitat, com ionitzacio, duresa, electrofilicitat i orbitals mes va ser optimitzada mitjancant d’escalament nivell ONIOM (B3LYP / 6-311 ++ G (2p, 2d) // UFF). Els resultats obtinguts indiquen regio les cisteines predita pel UFF) . Nomes conformer reportat mostrar activitat cisteines, posicio s’ha identificat experimentalment amb l’activitat suggereixen canvi conformacio canvia drasticament pot seva EnglishIn the work we have analyzed chemical reactivity of experimental reported for human insulin Through semiempirical method, derived from functional density theory were calculated, such as ionization energy, hardness, electrophilicity and frontier orbitals. Additionally, was optimized through linear scaling method level (B3LYP/6-311++G(2p,2d)//UFF). The results obtained indicate that geometry in cysteines is to predicted by Only showed activity cysteine region, position has been experimentally identified with biological insulin. suggest change conformation drastically changes may inhibit its activity.