[D-青霉胺2，D-青霉胺5]脑啡肽在水中的溶液构象：一项核磁共振和分子动力学研究。

Solution conformation of [D-Pen2, D-Pen5] enkephalin in water: a NMR and molecular dynamics study.

作者信息

Gussmann M, Borsdorf R, Hofmann H J

机构信息

Institute of Analytical Chemistry, Faculty of Chemistry and Mineralogy, University of Leipzig, Germany.

出版信息

J Pept Sci. 1996 Nov-Dec;2(6):351-6. doi: 10.1002/psc.71.

DOI:10.1002/psc.71

PMID:9230462

Abstract

The solution conformation of [D-Pen2, D-Pen5] enkephalin (DPDPE), a highly potent delta-selective opioid agonist, was examined by means of NMR, molecular mechanics and molecular dynamics methods. The structural information in the solvent water was obtained employing one- and two-dimensional methods of 1H and 13C-NMR spectroscopy. Based on the distance geometry technique using the ROE data as input, 400 conformers were obtained and considered in the structure analysis. Alternatively, about 2000 conformers were stochastically generated and related to the NMR data after energy minimization. The structure analysis provides one conformer in agreement with all NMR data, which belongs to the lowest energy conformation group. This structure may serve as a reference conformer for DPDPE analogues synthesized with the aim of activity increase.

摘要

通过核磁共振（NMR）、分子力学和分子动力学方法研究了强效δ-选择性阿片样物质激动剂[D-青霉胺2，D-青霉胺5]脑啡肽（DPDPE）的溶液构象。利用1H和13C-NMR光谱的一维和二维方法获得了溶剂水中的结构信息。基于以ROE数据为输入的距离几何技术，获得了400个构象异构体并在结构分析中加以考虑。另外，随机生成了约2000个构象异构体，并在能量最小化后与NMR数据相关联。结构分析提供了一个与所有NMR数据一致的构象异构体，它属于最低能量构象组。该结构可作为旨在提高活性而合成的DPDPE类似物的参考构象。