A study of the effects of solvent on structural and conformational properties of ranitidine tautomer forms by DFT method

被引：0
作者：
Avat Arman Taherpour
Ayoub Mozafai
Shahram Ranjbar
Sepehr Taban
机构：
[1] Razi University,Department of Organic Chemistry, Faculty of Chemistry
[2] Kermanshah University of Medical Sciences,Medical Biology Research Center
[3] Islamic Azad University,Chemistry Department, Science Faculty
来源：
Structural Chemistry | 2015年 / 26卷
关键词：
Ranitidine; H2 blockers; Gastro-esophageal reflux disease; Density functional theory; B3LYP/6-31G** method; Solvent effect; Molecular modeling;
D O I：
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学科分类号：
摘要：
Ranitidine is in a class of medications called H2 blockers. It decreases the amount of acid made in the stomach. It is commonly used in treatment of peptic ulcer disease (PUD) and gastro-esophageal reflux disease (GERD). In this study, the ranitidine’s tautomers stability, structural data, HOMO, LUMO orbitals (energies and shapes), ΔΕHOMO–LUMO gaps, UV–visible data and graphs, dipole moments, Mulliken charges, thermodynamic and kinetic stabilities in aqueous media as a biological solvent, and some of the different media (vacuum, H2O, Et-OH and DMSO) were investigated for tautomers of ranitidine by the density functional theory (DFT) B3LYP/6-31G** method.
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页码：517 / 529
页数：12
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