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

作者：Taherpour Avat Arman^*; Mozafai Ayoub; Ranjbar Shahram; Taban Sepehr

来源：Structural Chemistry, 2015, 26(2): 517-529.

DOI：10.1007/s11224-014-0510-7

• Ranitidine
• H2 blockers
• Gastro-esophageal reflux disease
• Density functional theory
• B3LYP/6-31G** method
• Solvent effect
• Molecular modeling

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), Delta I center dot (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.

• 出版日期2015-4