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

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

Zinc Electrodeposition from Chloride Solutions onto Glassy Carbon Electrode

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

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

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

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

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

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

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