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.
Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts
ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES
Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG
Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine