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. ISSN: 2210-271X


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

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

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

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

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

Cobalt electrodeposition on polycrystalline palladium. Influence of temperature on kinetic parameter...

Influence of the Cation Nature of the Sulphate Salt on the Electrochemical Synthesis of Sulfate-Dope...

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

Analysis of the experimental pressuretemperature behavior in the isotropicnematic phase transition f...

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