Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1075, Issue -, Pages 54-62Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2015.11.007
Keywords
Famotidine; DFT; Reactivity; SMD; NCI
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Funding
- CONACYT [INFR-2014-227999]
- Universidad Autonoma del Estado de Hidalgo
- CIMAV
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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 poly morph A, which suggests better antiulcer activity by famotidine in a folded configuration. (C) 2015 Elsevier B.V. All rights reserved.
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