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

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

Underpotential deposition of cobalt onto polycrystalline platinum

Análisis del Comportamiento Presión-Temperatura en la Transición Isotrópico-Nemático del p-Azoxianis...

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

Influence of the Crystallinity of the Substrate on Kinetic Parameters of Zinc Electrodeposition Proc...

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

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

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

THEORETICAL STUDY ON THE MODIFICATION OF ACTIVE SITES IN GOLD SURFACES MODELED AS FINITE CLUSTERS: I...

The role of temperature in copper electrocrystallization in ammoniachloride solutions