Conformational Templates for Rational Drug Design: Flexibility of cyclo(D-Pro1-Ala2-Ala3<

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• 作者：Xiaoming Zhang ; Gregory V. Nikiforovich ; Garland R. Marshall
• 刊名：Journal of Medicinal Chemistry
• 出版年：2007
• 出版时间：June 14, 2007
• 年：2007
• 卷：50
• 期：12
• 页码：2921 - 2925
• 全文大小：123K
• 年卷期：v.50,no.12(June 14, 2007)
• ISSN：1520-4804

文摘

Long MD simulations (100 ns) for the important model cyclopentapeptide cyclo(D-Pro¹-Ala²-Ala³-Ala⁴-Ala⁵) were performed in explicit DMSO solution using both OPLS-AA and AMBER03 force fields.Simulations revealed conformational transitions between two main conformers, a predominant one (population93-99%) and a minor conformer (population 0.4-6.7%). These results are in excellent agreement with 20experimental proton-proton distances estimated for this cyclopentapeptide. The previously discussed -turn-like conformation for Ala⁴ was present only in a minor conformer.