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

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• 作者：Avat Arman Taherpour ; Ayoub Mozafai ; Shahram Ranjbar ; Sepehr Taban
• 关键词：Ranitidine ; H2 blockers ; Gastro ; esophageal reflux disease ; Density functional theory ; B3LYP/6 ; 31G** method ; Solvent effect ; Molecular modeling
• 刊名：Structural Chemistry
• 出版年：2015
• 出版时间：April 2015
• 年：2015
• 卷：26
• 期：2
• 页码：517-529
• 全文大小：2,349 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

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), ΔΕ HOMO–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.