Producción Científica Profesorado

A Theoretical Quantum Study of the Intramolecular Interactions and Chemical Reactivity of Polymorphs A and B of Famotidine in the Gas, DMSO, and Aqueous Phases.



Mendoza Huizar, Luis Humberto

2016

A Theoretical Quantum Study of the Intramolecular Interactions and Chemical Reactivity of Polymorphs A and B of Famotidine in the Gas, DMSO, and Aqueous Phases. Luis H Mendoza-Huizar, Dr.; Guillermo Salgado-Morán, Dr.; R. Ramirez-Tagle, Dr.; Daniel Glossman-Mitnik. Computational and Theoretical Chemistry 1075, 54-62, 2016.


Abstract


In the present work, we have studied the intramolecular interactions and chemical reactivity of famotidine polymorphs A and B in the gas, DMSO, and aqueous phases at the X/def2TZVP level of theory (where X = wB97, wB97X, and wB97XD) and using the SDM solvation model. Also, the plane-wave density functional theory through the PSPW formulation was used to analyze the global reactivity parameters of famotidine. The geometry optimization of polymorphs A and B indicated extended and folded configurations, respectively. The results indicate that polymorph B exhibits a greater number of intramolecular interactions than polymorph A. Also, polymorph B is slightly more nucleophilic than polymorph A, which suggests better antiulcer activity by famotidine in a folded configuration.



Producto de Investigación




Artículos relacionados

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

Bioacumulación y daños genotóxicos en Pez Cebra (Danio rerio) por arsénico en aguas de Zimapán, Hida...

Estudio de las Interacciones Ácido Húmico-Metales Pesados y Determinación de sus Constantes de Estab...

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...

Cobalt Electrodeposition Process from Electrolytic Baths based on CoSO4 and (NH4)2SO4. Influence of ...

Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

Cobalt electrodeposition onto highly oriented pyrolytic graphite (HOPG) electrode from ammonium sulf...

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