高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (2): 234-240.doi: 10.7503/cjcu20170487

• 有机化学 • 上一篇    下一篇

三肽的锌螯合活性及定量构效关系分析

余敏1, 黄晶晶2, 马敏3, 付瑞燕1(), 鄢嫣2, 张福生2, 殷俊峰2, 谢宁宁2()   

  1. 1. 安徽农业大学茶与食品科技学院, 合肥 230036
    2. 安徽省农业科学院农产品加工研究所, 合肥 230031
    3. 安徽农业大学理学院, 合肥 230036
  • 收稿日期:2017-07-21 出版日期:2018-02-10 发布日期:2017-12-20
  • 作者简介:联系人简介: 付瑞燕, 女, 博士, 副教授, 主要从事食品生物技术方面的研究. E-mail: furuiyan@189.cn; 谢宁宁, 男, 博士, 副研究员, 主要从事活性肽方面的研究. E-mail: ningxie512@163.com
  • 基金资助:
    国家自然科学基金(批准号: 31401620)、 安徽省自然科学基金(批准号: 1508085QC54)和安徽省农业科学院学科建设项目(批准号: 16A1234)资助

Zinc Chelating Activity and Quantitative Structure-activity Relationship of Tripeptides

YU Min1, HUANG Jingjing2, MA Min3, FU Ruiyan1,*(), YAN Yan2, ZHANG Fusheng2, YIN Junfeng2, XIE Ningning2,*()   

  1. 1. Tea and Food Science College, Anhui Agricultural University, Hefei 230036, China
    2. Institute of Agro-products Processing, Anhui Academy of Agricultural Sciences, Hefei 230031, China
    3. School of Natural Sciences, Anhui Agricultural University, Hefei 230036, China
  • Received:2017-07-21 Online:2018-02-10 Published:2017-12-20
  • Contact: FU Ruiyan,XIE Ningning E-mail:furuiyan@189.cn;ningxie512@163.com
  • Supported by:
    † Supported by the National Natural Science Foundation of China(No.31401620), the Natural Science Foundation of Anhui Province, China(No.1508085QC54) and the Discipline Construction Project of Anhui Academy of Agricultural Sciences, China(No.16A1234)

摘要:

人工化学合成了51条三肽, 测定了其锌螯合活性, 形成待测数据库. 分别采用18种氨基酸描述符对三肽序列进行表征, 利用偏最小二乘法进行统计分析. 结果表明, 3种氨基酸描述符对应的定量构效关系(QSAR)模型的相关系数达到建模要求, 描述符分别为FASGAI, Z和C, 其中描述符FASGAI最优, R2=0.8225, Q2=0.5818, RMSEE=0.1628, Q2ext=0.6760, RMSEP=0.2499. 进一步分析描述符FASGAI所构建的模型发现, 在三肽序列中, 氨基酸位置对三肽锌螯合活性的影响力大小顺序为N3>N2>N1, 同时, 多肽各位置上氨基酸残基的立体属性主要影响其螯合活性.

关键词: 菜籽源, 锌螯合肽, 定量构效关系

Abstract:

51 Tripeptides were synthesized and the zinc chelating activities were determined, which formed the database. Then those tripeptides were statistically analysed using 18 amino acid descriptors and partial least squares method. Results showed that the correlation coefficients of the quantitative structure-activity relationship(QSAR) models based on 3 amino acids descriptors met the requirements, which were the descriptor FASGAI, Z and C. And the descriptor FASGAI was the best with R2=0.8225, Q2=0.5818, RMSEE=0.1628, Qext2=0.6760, RMSEP=0.2499. Further analysis of the model on descriptor FASGAI revealed that the influence of amino acid position in polypeptide on the zinc chelating activity was N3>N2>N1. Meanwhile, the bulky properties of amino acid residues influenced the zinc chelating activity of tripeptides.

Key words: Rapeseed protein, Zinc chelating peptide, Quantitative structure-activity relationship

中图分类号: