高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

虚拟原子探针随机采样法用于氨基酸结构描述及其构效关系研究

周原1,3,4, 梅虎2,3, 杨力3, 周鹏2, 杨善彬3,4, 李志良2,3,4   

    1. 湖南工程学院化学化工系, 湘潭 411101;
    2. 重庆大学化学化工学院,
    3. 生物工程学院, 重庆 400044;
    4. 湖南大学化学生物传感与计量学国家重点实验室, 长沙 410012
  • 收稿日期:2006-07-11 修回日期:1900-01-01 出版日期:2007-07-10 发布日期:2007-07-10
  • 通讯作者: 李志良

Amino Acid Structural Descriptions Based on Random Sampling of Pseudo Atomic Probe and Its QSAR Study

ZHOU Yuan1,3,4, MEI Hu2,3, YANG Li3, ZHOU Peng2, YANG Shan-Bin3,4, LI Zhi-Liang2,3,4*   

    1. Department of Chemistry and Chemical Engineering, Hunan Engineering Institute, Xiangtan 411101, China;
    2. College of Chemistry and Chemical Engineering,
    3. College of Biological Engineering, Chongqing University, Chongqing 400044, China;
    4. State Key Laboratory of Chemo-Biosensing and Chemometrics, Hunan University, Changsha 410012, China
  • Received:2006-07-11 Revised:1900-01-01 Online:2007-07-10 Published:2007-07-10
  • Contact: LI Zhi-Liang

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被引次数

9

摘要：

考虑药物与蛋白质受体的3类非键作用模式, 利用8类虚拟原子探针和Monte Carlo随机采样技术, 得到了一套新的氨基酸侧链表面静电、立体及疏水势能场(ASSPF)参数. 在此基础上对苦味二肽和血管舒缓激五肽进行了结构表征和QSAR研究, 所建模型复相关系数R2和留一法交互检验复相关系数QLOOCV2分别为0.8457, 0.851和0.7688, 0.7952, 同时分析了肽链不同位置上氨基酸侧链对活性的影响, 取得较好的结果.

关键词: 虚拟原子探针, 分子表面随机采样法, 氨基酸侧链表面势能场描述子, 苦味二肽, 血管舒缓激五肽, 定量构效关系

Abstract:

Considering the three types of non-bonding interactions between drug molecules and protein receptor molecules and using Monte Carlo's randomly sampling technology with eight pseudo atomic probes, a novel set amino acid descriptors for amino acid side chain surface electrostatic, steric and hydrophobic interaction potential field were developed successfully. By using these parameters, the QSAR study was performed for bitter tasting dipeptides(BT) and bradykinin potentiating pentapeptides(BPP) analogues, with R2 and QLOOCV2 being 0.8457, 0.851, 0.7688 and 0.7952, respectively. The effects of the type of amino acid side chain and its position in sequence of peptide were analyzed, and the results show that the ASSPF could describe the structure of peptide analogues, and an unambiguous meaning and high correlation for their activity.

Key words: Pseudo atomic probe, Random sampling on molecular surface, Amino acid side chain surface potential field descriptors, Bitter tasting dipeptide(BT), Bradykinin potentiaing pentapeptide(BPP), Quantitative structure-activity relationship(QSAR)

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