Producción Científica Profesorado

Chemical reactivity of 2HIU insulin using the Fukui Function



Mendoza Huizar, Luis Humberto

2018

Mendoza-Huizar, LH., Chemical reactivity of 2HIU insulin using the Fukui Function, AFINIDAD, 2018, 75(584) 296-304


Abstract


In the present work we have analyzed the chemicalreactivity of 10 experimental conformers reportedfor human insulin 2HIU. Through the semiempirical PM6 method, descriptors of reactivity derivedfrom the functional density theory were calculated,such as ionization energy, hardness, electrophilicity and frontier orbitals. Additionally, insulin 2HIUwas optimized through the MOZYME linear scaling method and the level of theory ONIOM method(B3LYP/6-311++G(2p,2d)//UFF). The results obtainedindicate that the geometry in the region of the cysteines CYS7A-CYS7B is similar to that predicted bythe semiempirical method PM6 and the level of theory ONIOM(B3LYP/6-311++G(2p,2d)//UFF). Only theconformer 6 reported by Hue et al showed activityin the cysteine region, a position that has been experimentally identified with the biological activity ofinsulin. The results obtained suggest that a change inconformation of 2HIU drastically changes the reactivity of insulin and may inhibit its biological activity



Producto de Investigación




Artículos relacionados

Magnetic transition phase diagram of cobalt clusters electrodeposited on HOPG: Experimental and micr...

Efecto de la composición del soporte sobre las estructuras superficiales de óxidos de níquel y molib...

A Voltammetric Study Of The Underpotential Deposition Of Cobalt Onto A Glassy Carbon Electrode

Effect of TiO2-Al2O3 sol-gel supports on the superficial Ni and Mo species in oxidized and sulfided ...

Kinetic study of the cobalt electrodeposition onto glassy carbon electrode from ammonium sulfate sol...

Revisión de variables de diseño y condiciones de operación en la electrocoagulación

Nucleation and growth of cobalt onto different substrates: Part II. The upd-opd transition onto a go...

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag...

Hydrogen bond studies in substituted N-(2-hydroxyphenyl)--2-[(4-methylbenzenesulfonyl)amino]acetamid...

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM...