Study of solvent effects on structural and conformational properties of cimetidine tautomers
Tóm tắt
One of the members of a class of medications is cimetidine that is called H2-receptor antagonist or H2 blockers. Cimetidine reduced the amount of acid secreted by the lining cells of the stomach. It is commonly used in treatment of gastro-esophageal reflux disease and peptic ulcer disease. In this study, the cimetidine’s tautomers stability, structural data, HOMO, LUMO orbitals (energies and shapes), ΔΕ
HOMO–LUMO gaps, ultraviolet–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, EtOh, and dimethyl sulfoxide) have investigated for the tautomers of cimetidine by density functional theory-B3LYP/6-31G* method. The ultraviolet–visible experimental results of cimetidine were also compared with the theoretical density functional theory-B3LYP/6-31G* calculations. The results of this study have presented that the probability of the compatibility and adaptability of which imetidinetautomer (T1–T6) should be better than the other tautomers to interact with the H2-receptor pattern and the structural map.
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