Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (04): 375-382. Previous Articles     Next Articles

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  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
  • 基金资助:


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
  • Supported by:

    ;the Department of Education of Liaoning Province

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

CLC Number: