New Descriptors of Aminoacids and Their Applications to Peptide  Quantitative Structure-Activity Relationship

Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (5): 393-396. Previous Articles Next Articles

Original Articles

一组新氨基酸描述子用于肽定量构效关系研究

梁桂兆¹,2,3，周鹏¹，周原¹,2,3，张巧霞¹，李志良*^,1,2

(¹重庆大学化学化工学院重庆 400044)
(²湖南大学化学生物传感与计量学国家重点实验室长沙 410082)
(³重庆大学生物工程学院重庆 400044)

投稿日期:2005-06-15 修回日期:2005-11-03 发布日期:2006-03-15
通讯作者: 李志良

New Descriptors of Aminoacids and Their Applications to Peptide Quantitative Structure-Activity Relationship

LIANG Gui-Zhao¹,2,3, ZHOU Peng¹, ZHOU Yuan¹,2,3, ZHANG Qiao-Xia¹, LI Zhi-Liang*^,1,2

(¹College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044)
(²State Key Laboratory of Chemo/Biosensing and Chemometrics at Hunan University, Changsha 410082)
(³College of Bioengineering, Chongqing University, Chongqing 400044)

Received:2005-06-15 Revised:2005-11-03 Published:2006-03-15

Contact: LI Zhi-Liang

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Abstract

A new set of descriptors, namely vector of scores for zero dimension, one dimension, two dimension and three dimension (SZOTT), was derived from principle component analysis of a matrix of 1369 structural variables of 0D～3D information for 20 coded aminoacids. SZOTT scales were then employed to express structures of angiotensin-converting enzyme inhibitors and bitter tasting thresholds, and to construct QSAR models based on partial least square (PLS). The results obtained are as follows: the multiple correlation coefficient (R_CU²) of 0.894 and 0.908, the leave one out cross validated R_CV² of 0.828 and 0.736, and root-mean-square error for estimated error (RMS) of 0.331 and 0.195, respectively. Satisfactory results showed that, as new aminoacid scales, data of SZOTT may be a useful structural expression methodology for study on peptide QSAR (quantitative structure-activity relationship) due to its many advantages such as plentiful structural information, easy manipulation, and high characterization competence.

Key words: peptide, quantitative structure-activity relationship, principal component analysis, genetic algorithm, partial least square

Cite this article

LIANG Gui-Zhao^1,2,3, ZHOU Peng, ZHOU Yuan^1,2,3, ZHANG Qiao-Xia, LI Zhi-Liang*^,1,2. New Descriptors of Aminoacids and Their Applications to Peptide Quantitative Structure-Activity Relationship[J]. Acta Chimica Sinica, 2006, 64(5): 393-396.

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[1]	Zhengchu Zhang, Wei Xiong, Hua Lu. Preparation and Material Properties ofα-Helical Polypeptides Crosslinked Hydrogel^★ [J]. Acta Chimica Sinica, 2023, 81(9): 1113-1119.
[2]	Hao Yin, Xitong Chen, Xingyan Fu, Yannan Ma, Yimei Xu, Te Zhang, Shuai Liang, Shanshan Du, Yunkun Qi, Kewei Wang. Efficient Chemical Synthesis and Oxidative Folding Studies of Scorpion Toxin Peptide WaTx [J]. Acta Chimica Sinica, 2022, 80(4): 444-452.
[3]	Baifan Wang, Yinwu He, Xin Wen, Congwei Niu, Zhen Xi. Prediction on the Resistance of Acetohydroxyacid Synthase Mutants to Herbicide Flumetsulam [J]. Acta Chimica Sinica, 2022, 80(2): 141-149.
[4]	Fengqiao Zhu, Wengui Wang, Xudong Qu, Shoufeng Wang. Research Progress in Chemical Semi-synthetic Modification of Thiopeptide Antibiotics [J]. Acta Chimica Sinica, 2022, 80(10): 1448-1462.
[5]	Li Yanan, Ji Huoyan, Wang Tianyi, Shen Lei, Shi Xiuying, Wang Jianxin. Established and Optimized the Measurement of Serum Troponin I Using Liquid Chromatography Tandem Mass Spectrometry [J]. Acta Chim. Sinica, 2019, 77(6): 539-544.
[6]	Feng Tingting, Gao Shouqin, Wang Kun. Colorimetric Sensing of Prostate Specific Membrane Antigen Based on Gold Nanoparticles [J]. Acta Chim. Sinica, 2019, 77(5): 422-426.
[7]	Yang Jingge, Li Yang, Wang Xiaoai, Wang Dong, Sun Yawei, Wang Jiqian, Xu Hai. Self-Assembly of Cyclic Dipeptides and Their Fluorescent Properties [J]. Acta Chimica Sinica, 2019, 77(12): 1279-1286.
[8]	Song Hui, Liu Chao, Wu Yijun, Hu Honggang, Yan Fang. Efficient Synthesis of Bicyclic Peptide BI-32169 Utilizing a Novel Aryl Boronate Ester Protecting Group [J]. Acta Chimica Sinica, 2018, 76(2): 95-98.
[9]	Wang Juan, Zou Qianli, Yan Xuehai. Peptide Supramolecular Self-Assembly:Structural Precise Regulation and Functionalization [J]. Acta Chim. Sinica, 2017, 75(10): 933-942.
[10]	Zhang Shaofei, Yang Jiandong, Liu Mingzhu, Lü Shaoyu, Gao Chunmei, Wu Can, Zhu Zhaoyan. Synthesis of Peptide Dendrimers and Their Application in the Drug Delivery System [J]. Acta Chim. Sinica, 2016, 74(5): 401-409.
[11]	Liu Xin, Zhao Long, Wang Yuan, Mou Lingyun, Zhang Yixin, Zhou Jingjing, Wang Rui. Design and Synthesis of a Novel Series of Opioid Dipeptides and Evaluation of Their Analgesic Effect in Vivo [J]. Acta Chim. Sinica, 2016, 74(1): 44-48.
[12]	Shao Yu, Li Chuang, Zhou Xu, Chen Ping, Yang Zhongqiang, Li Zhibo, Liu Dongsheng. Responsive Polypeptide-DNA Hydrogel Crosslinked by G-quadruplex [J]. Acta Chim. Sinica, 2015, 73(8): 815-818.
[13]	Zong Qianying, Geng Huimin, Wang Lu, Ye Lin, Zhang Aiying, Shao Ziqiang, Feng Zengguo. A Study on Synthesis and Gelation Capability of Fmoc and Boc Disubstituted Cyclo(L-Lys-L-Lys)s [J]. Acta Chim. Sinica, 2015, 73(5): 423-430.
[14]	Liu Chang, Yu Ge, Huang Cuiying, Wang Changsheng. Site Preferences of Nucleic Acid Bases Hydrogen Bonding to Glycine Dipeptide [J]. Acta Chim. Sinica, 2015, 73(4): 357-365.
[15]	Li Xianqin, Yu Dongping, Feng Xiaomin, Guo Zhimou, Li Xiuling, Zou Lijuan, Liang Xinmiao. A Novel Glycopeptides Enrichment Method Using Weak Cation Exchange Chromatography Material under Hydrophilic Interaction Liquid Chromatography Mode [J]. Acta Chim. Sinica, 2015, 73(10): 1074-1079.