Design of a novel thymopoietin analogue based on conformational analyses.

Drug design and delivery Pub Date : 1990-09-01
T Solmajer
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Abstract

A novel cyclic peptide c(Arg-Pro-Asp-D-Val-Tyr) related to thymopentin--the immunostimulant pentapeptide contained in thymic hormones--was designed on the basis of theoretical computer modeling. We applied molecular dynamics/energy minimization techniques and restrained molecular dynamics to determine the preferred conformation of this peptide. The linear precursor of the peptide is biologically active and probably exists in a highly motile dynamical equilibrium of different conformations. Our calculations show that the cyclic peptide consists of a single conformational family containing a beta turn at position Pro 2. Experimental support for this conclusion was derived from 2-D NOE data in aqueous solution for the closely related analogue c(Arg-Lys-Glu-D-Val-Tyr). Synthesis and biological testing of the cyclic peptide is therefore indicated.

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一种基于构象分析的新型胸腺生成素类似物的设计。
在理论计算机建模的基础上,设计了一种与胸腺激素中含有的免疫刺激五肽胸腺肽相关的新型环肽c(Arg-Pro-Asp-D-Val-Tyr)。我们应用分子动力学/能量最小化技术和约束分子动力学来确定该肽的首选构象。肽的线性前体具有生物活性,可能存在于不同构象的高度动态平衡中。我们的计算表明,环状肽由一个单一的构象家族组成,在Pro 2位置上有一个β转。实验支持这一结论的是水溶液中密切相关的类似物c(Arg-Lys-Glu-D-Val-Tyr)的二维NOE数据。因此指出了环状肽的合成和生物学测试。
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