四甲黄芪素在DMSO中的构象。蒙特卡罗模拟考虑了溶剂效应。

M Kuroda, K Yamazaki, T Taga
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引用次数: 0

摘要

采用蒙特卡罗模拟方法对四肽在DMSO中的构象进行了分析,并考虑了能量函数中的溶剂效应。两性离子态和阳离子态的最低能量构象是一种相似的致密形式,其中两个芳环彼此靠近。分子中指定原子之间的距离分布表明,局部能量最小值中的大多数构象与这种折叠构象相似,尽管存在另一种感兴趣的构象,它具有两个独立芳香环的扩展形式。这些结果与核磁共振和光盘实验一致,并表明紧密形式的四甲黄芪甲素是必不可少的生物活性构象。折叠结构是由溶质-溶剂相互作用稳定的。特别是溶质分子和溶剂分子之间的非键相互作用对分子的整体构象产生折叠效应。本研究是首次将溶剂效应纳入四甲黄芪甲素的构象分析。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Conformation of tetragastrin in DMSO. Monte Carlo simulation taking account of solvent effects.

A conformation analysis of tetrapeptide in DMSO was carried out by the Monte Carlo simulation including the solvent effects in the energy function. The lowest energy conformations in the zwitterionic and cationic states are a similar compact form, in which the two aromatic rings are close to each other. The distance distributions between the specified atoms in the molecule show that most conformations in the local energy minima are similar to this folded conformation, although there is another type of conformation of interest, which has an extended form with the two separate aromatic rings. Such results are consistent with the NMR and CD experiments, and suggest that the compact form of tetragastrin is essential as a biological active conformation. The folded structure is stabilized by the solute-solvent interaction. In particular, the nonbonding interactions between the solute and solvent molecules cause a folding effect on the molecular conformation in total. This study is a first case taking account of the solvent effect into the conformation analysis of tetragastrin.

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