锌螯合肽的两端排序法定量构效关系

doi:10.7506/spkx1002-6630-201821002

食品科学 ›› 2018, Vol. 39 ›› Issue (21): 11-17.doi: 10.7506/spkx1002-6630-201821002

锌螯合肽的两端排序法定量构效关系

黄晶晶1，余敏2，马敏3，鄢嫣1，张福生1，殷俊峰1，谢宁宁1,*

1.安徽省农业科学院农产品加工研究所，安徽合肥 230031；2.安徽农业大学茶与食品科技学院，安徽合肥 230036；3.安徽农业大学理学院，安徽合肥 230036

出版日期:2018-11-15 发布日期:2018-11-21
基金资助:
国家自然科学基金青年科学基金项目（31401620）；安徽省自然科学基金项目（1508085QC54）；安徽省农业科学院学科建设项目（16A1234）

Quantitative Structure-Activity Relationship of Zinc-Chelating Peptides by Two-Terminal Position Numbering

HUANG Jingjing1, YU Min2, MA Min3, YAN Yan1, ZHANG Fusheng1, YIN Junfeng1, XIE Ningning1,*

1. Institute of Agro-products Processing, Anhui Academy of Agricultural Sciences, Hefei 230031, China; 2. School of Tea and Food Science, Anhui Agricultural University, Hefei 230036, China; 3. School of Science, Anhui Agricultural University, Hefei 230036, China

Online:2018-11-15 Published:2018-11-21

摘要/Abstract

摘要： 为了研究锌螯合肽结构与生物活性之间的关系，构建定量构效关系（quantitative structure-activity relationship，QSAR）模型。采取两端排序法将56 条不同长度的合成肽规格化，采用18 种氨基酸描述符，利用偏最小二乘法进行分析。发现5 种氨基酸描述符对应的QSAR模型的相关系数达到建模要求，分别为描述符FASGAI、Z、HESH、C和ST，其中描述符FASGAI最优（R2＝0.827 3、Q2＝0.602 2、估计均方根误差＝0.168 6、Q2ext＝0.717 2、预测方根误差＝0.255 8）。对描述符FASGAI所构建的模型进一步分析发现，多肽序列中的氨基酸位置对多肽锌螯合活性的影响力依次为C3＞N3＞C1＞N1＞N2＞C2，同时，多肽各位置上氨基酸残基的立体属性会影响其螯合活性。该模型的成功建立为锌螯合肽定量构效关系的研究提供了探索性思路。

关键词: 菜籽源, 锌螯合肽, 定量构效关系

Abstract: In order to explore the relationship between the structure and bioactivity of zinc-chelating peptides, quantitative structure-activity relationship (QSAR) models were established. A new method called two-terminal position numbering was proposed to describe the structures of 56 synthetic zinc-chelating peptides with different lengths. Then, these peptides were statistically analyzed using 18 amino acid descriptors and partial least squares regression. Results showed that the correlation coefficients of the QSAR models based on 5 amino acids descriptors FASGAI, Z, HESH, C and ST met the requirements. FASGAI was found to be the best among these descriptors (R2 = 0.827 3, Q2 = 0.602 2, root mean square error of estimation = 0.168 6, Q2 ext = 0.717 2, and root mean square error of prediction = 0.255 8). Further analysis of the FASGAIbased model revealed that the influence of amino acid positions in the peptides on their zinc-chelating activity was C3 > N3 > C1 > N1 > N2 > C2. Meanwhile, the bulky properties of amino acid residues influenced the zinc-chelating activity of the peptides. These models have the potential to provide new ideas to explore the quantitative structure-activity relationships of zinc-chelating peptides.

Key words: rapeseed source, zinc chelating peptide, quantitative structure-activity relationship

中图分类号:

TS229

黄晶晶，余敏，马敏，鄢嫣，张福生，殷俊峰，谢宁宁. 锌螯合肽的两端排序法定量构效关系[J]. 食品科学, 2018, 39(21): 11-17.

HUANG Jingjing, YU Min, MA Min, YAN Yan, ZHANG Fusheng, YIN Junfeng, XIE Ningning. Quantitative Structure-Activity Relationship of Zinc-Chelating Peptides by Two-Terminal Position Numbering[J]. FOOD SCIENCE, 2018, 39(21): 11-17.

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锌螯合肽的两端排序法定量构效关系

Quantitative Structure-Activity Relationship of Zinc-Chelating Peptides by Two-Terminal Position Numbering

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