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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (04): 375-382. 上一篇    下一篇

研究论文

利用ABEEMσπ模型研究哺乳类催产素及其衍生物

张秋菊1,2，赵东霞*,2，杨忠志2   

  1. (1中国科学院宁波材料技术与工程研究所 宁波 315201)
    (2辽宁师范大学化学化工学院 大连 116029)
  • 投稿日期:2010-05-31 修回日期:2010-08-25 发布日期:2010-10-21
  • 通讯作者: 赵东霞 E-mail:zhaodx@lnnu.edu.cn
  • 基金资助:

    国家自然科学基金项目;国家自然科学基金项目;辽宁省高校创新团队

Study on Mammalian Oxytocin and Its Derivatives in terms of ABEEMσπ Model

Zhang Qiuju1,2 Zhao Dongxia*,2 Yang Zhongzhi2   

  1. (1 Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201)
    (2 School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029)
  • Received:2010-05-31 Revised:2010-08-25 Published:2010-10-21
  • Contact: Dong-Xia Zhao E-mail:zhaodx@lnnu.edu.cn
  • Supported by:

    ;the Department of Education of Liaoning Province

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哺乳类催产素及其衍生物是一系列包含S—S键的多肽分子. 应用原子-键电负性均衡σπ(ABEEMσπ)模型, 我们研究了该系列多肽分子的分子内氢键和整体软度与生物活性关系. 首先利用点电荷模型计算了该系列多肽分子的分子内氢键能, 并与实验值对比, 得到了基本一致的结果. 再根据整体软度与生物活性的关系: 即整体软度越大, 分子生物活性越大, 我们成功解释了催产素及其衍生物的分子生物活性的变化关系. 将ABEEMσπ模型初步应用于研究含 S—S键多肽的相关性质方面, 并取得了和实验以及其它理论计算较为一致的结果. 因此, 以上研究为该模型进一步探讨其它多肽的相关性质提供了一定的理论基础.

关键词: ABEEMσπ模型, 催产素, 衍生物, 氢键, 整体软度, 生物活性

Mammalian oxytocin and its derivatives are a series of polypeptides containing S—S bonds. By utilizing ABEEMσπ model (Atom Bond Electronegativity Equalization Method at σπ level), their properties involving the intra-molecular hydrogen bond (HB) and the global softness are investigated. Firstly, the energies of intra-molecular HB are calculated under the point charge model, which are basically consistent with the experimental and theoretical results. Then, the relationship of molecular bioactivities of mammalian oxytocin and its derivatives is successfully interpreted, according to the fact that the larger global softness corresponds to the stronger bioactivities. In the present work, ABEEMσπ model is tentatively applied to study the related properties of polypeptides with S—S bonds. The results are in basic accordance with the previous experimental and theoretical investigations. Therefore, these studies provide a foundation for extending the ABEEMσπ model to investigate the similar properties of other polypeptides.

Key words: ABEEMσπ model, oxytocin, derivatives, hydrogen bond, global softness, bioactivity

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