化学学报 ›› 2001, Vol. 59 ›› Issue (7): 1001-1008. 上一篇    下一篇

研究论文

寡肽结构参数化及定量构效关系研究

林治华;刘树深;李志良   

  1. 重庆大学环境与化学化工学院;重庆渝州大学化学系;重庆大学生物工程学院
  • 发布日期:2001-07-15

Structural parameterization and QSAR of oligopeptides

Lin Zhihua;Liu Shushen;Li Zhiliang   

  • Published:2001-07-15

从肽链的一级结构出发,基于分子中原子间距离及各原子的电负性,构建了能描述二肽与多肽分子的结构参数分子电负性边数矢量,简称分子电边矢量。据此,对58个血管紧张素转化酶抑制剂(二肽)及48个苦味二肽已知活性进行了定量结构活性相关研究,为考察分子电边矢量的实用性,还对血管舒缓激肽增效剂(五肽)已知活性进行了研究。结果表明:与其它表达方法相比,本研究的分子电边矢量具有计算简便,活性相关性好的特点,可望在生物分子的结构表征及活性预测方面有所作为。

关键词: 寡肽, 结构参数, 酶抑制剂, 血管紧张素, 苦味二肽, 多肽, 血管舒缓肽, 增效剂, 二肽, 定量构效关系

A new set of descripotors called molecular electro-negativity edge vector (MEEV) were developed from the primary structures of peptides, in order to describe the peptide structure, based on the distance between atoms and the electro-negativity of each atom. Several models of quantitative structure activity relationship are proposed for 58 dipeptides (angiotensin converting enzyme inhibitors) by the multiple linear regression method. In order to explain the ability to characterize the molecular structure of polypeptides, a model investigation was carried out on the QSAR of pentapeptides. The results showed that MEEV exhibited both excellent structural selectivity and good estimation of activity. MEEV is easy to use and generally applicabled. There fore, it should be very useful in strutural characterization and activity prediction of biological molecules.

Key words: OLIGOPEPTIDE, STRUCTURE PARAMETER, ENZYME INHIBITOR, ANGIOTENSIN, POLYPEPTIDE, BRADYKININ, SYNERGISTS, DIPEPTIDE, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP

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