Suppr超能文献

麻醉剂与膜 - 水界面的相互作用。

Interactions of anesthetics with the membrane-water interface.

作者信息

Pohorille A, Cieplak P, Wilson M A

机构信息

Department of Pharmaceutical Chemistry, University of California, San Francisco 94143, USA.

出版信息

Chem Phys. 1996 Apr 1;204(2-3):337-45. doi: 10.1016/0301-0104(95)00292-8.

Abstract

Although the potency of conventional anesthetics correlates with lipophilicity, an affinity to water also is essential. It was recently found that compounds with very low affinities to water do not produce anesthesia regardless of their lipophilicity. This finding implies that clinical anesthesia might arise because of interactions at molecular sites near the interface of neuronal membranes with the aqueous environment and, therefore, might require increased concentrations of anesthetic molecules at membrane interfaces. As an initial test of this hypothesis, we calculated in molecular dynamics simulations the free energy profiles for the transfer of anesthetic 1,1,2-trifluoroethane and nonanesthetic perfluoroethane across water-membrane and water-hexane interfaces. Consistent with the hypothesis, it was found that trifluoroethane, but not perfluoroethane, exhibits a free energy minimum and, therefore, increased concentrations at both interfaces. The transfer of trifluoroethane from water to the nonpolar hexane or interior of the membrane is accompanied by a considerable, solvent-induced shift in the conformational equilibrium around the C-C bond.

摘要

尽管传统麻醉剂的效能与亲脂性相关,但对水的亲和力也是必不可少的。最近发现,对水亲和力极低的化合物无论其亲脂性如何都不会产生麻醉作用。这一发现表明,临床麻醉可能是由于神经元膜与水环境界面附近的分子位点之间的相互作用而产生的,因此可能需要在膜界面处增加麻醉剂分子的浓度。作为对这一假设的初步测试,我们在分子动力学模拟中计算了麻醉剂1,1,2-三氟乙烷和非麻醉剂全氟乙烷跨水-膜和水-己烷界面转移的自由能分布。与该假设一致,发现三氟乙烷而非全氟乙烷表现出自由能最小值,因此在两个界面处的浓度都增加。三氟乙烷从水转移到非极性己烷或膜内部时,C-C键周围的构象平衡会发生相当大的、溶剂诱导的变化。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验