乙磺酰亚胺的互变异构体及其与钙离子的相互作用- DFT治疗

L. Türker
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引用次数: 0

摘要

乙磺酰亚胺是一种常用于治疗典型癫痫的亚胺。乙索昔胺通过阻断t型钙通道影响神经元兴奋性。它可能表现为1,3型互变异构(酰胺-亚胺型互变异构)。所有这些可能的互变异构形式被考虑。此外,还研究了这些互变异构体与钙离子的相互作用。在B3LYP/6-311++G(d,p)水平约束下,所有的计算都在密度泛函理论范围内进行。这些互变异构体及其与钙离子的复合材料具有电子稳定和热力学有利的结构。乙氧亚胺互变异构体的玻尔兹曼分布比乙氧亚胺低得多。然而,它们与钙离子形成电子稳定和热力学有利的复合材料。并对这些体系的一些量子化学性质和光谱性质进行了讨论。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Tautomers of Ethosuximide and their Interaction with Calcium Cation - A DFT Treatment
Ethosuximide is an imide which is often used in the treatment of typical epilepsy. Ethosuximide affects neuronal excitability by blocking T-type calcium channels. It may exhibit 1,3-type tautomerism (amide-iminol type tautomerism). All those possible tautomeric forms are considered. Additionally, interactions of those tautomers with calcium cation have been investigated. All the calculations have been performed within the realm of density functional theory with the constraints of B3LYP/6-311++G(d,p) level. The tautomers and their composites with calcium cation are found to be electronically stable and thermodynamically favorable structures. Ethosuximide tautomers have relatively much lower Boltzman distributions compared to ethosuximide. However, they form electronically stable and thermodynamically favorable composites with calcium cation. Also some quantum chemical and spectral properties of those systems have been obtained and discussed.
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