Please wait a minute...
Acta Physico-Chimica Sinica  2004, Vol. 20 Issue (08): 821-825    DOI: 10.3866/PKU.WHXB20040808
Article     
A New Descriptor of Amino Acids and Its Application in Peptide QSAR
Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang
College of Chemistry and Chemical Engineering, Chongqing University;Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City;College of Bioengineering, Chongqing University, Chongqing 400044
Download:   PDF(1405KB) Export: BibTeX | EndNote (RIS)      

Abstract  Quantitative structure-activity relationships (QSARs) are essential to optimize the structure to give desired biological activities in drug development. In this paper, a new descriptor, principal component scores vector of structural and topological variables (VSTV), was derived from a principal components analysis of a matrix of 25 structural and topological variables of 20 natural amino acids. Using the method of partial least squares regression, the scales were then applied in QSARs of 58 angiotensin-converting enzyme inhibitors, 12 bactericidal peptides and 20 thromboplastin inhibitors. Good results were obtained and the multiple correlation coefficients (R2) and cross-validated R2 (Q2) of three models were 0.789, 0.767; 0.996, 0.879; 0.981, 0.480, respectively.

Key wordsAmino acids      Peptide      Topology      Principal component scores vector of structural and topological variables (VSTV)      Quantitative structure activity relationship      Partial least squares regression     
Received: 25 December 2003      Published: 15 August 2004
Corresponding Authors: Li Zhi-Liang     E-mail: zlli2662@163.com
Cite this article:

Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang. A New Descriptor of Amino Acids and Its Application in Peptide QSAR. Acta Physico-Chimica Sinica, 2004, 20(08): 821-825.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20040808     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2004/V20/I08/821

[1] FAN Qi-Tang, ZHU Jun-Fa. Controlling the Topology of Low-Dimensional Organic Nanostructures with Surface Templates[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1288-1296.
[2] WANG Si-Jia, LI Meng-Ya, XU Shou-Hong, LIU Hong-Lai. Thermo-Controlled On-Off Switch of Zipper-Structured Lipopeptides[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 829-835.
[3] YUAN Kang, ZHOU Xue, DU Jian-Zhong. Synthesis and Characterization of Thermo-Responsive Polypeptide-Based Vesicles with Photo-Cross-Linked Membranes[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 656-660.
[4] ZHANG Bao-Hong, HU Guo-Sheng, ZHU Deng-Sen, WANG Wen-Ji, GONG Ge-Hui, DU Wei-Hong. Inhibition of Prion Amyloid Peptide Fibril Formation by Peroxovanadium Complexes[J]. Acta Physico-Chimica Sinica, 2016, 32(7): 1810-1818.
[5] CAI Kai-Cong, ZHENG Xuan, LIU Ya-Nan, LIU Shan-Hong, DU Fen-Fen. Correlation between Amide-I Spectra and Structural Features of Glycine Dipeptide[J]. Acta Physico-Chimica Sinica, 2016, 32(5): 1289-1296.
[6] YE Qing, HU Ren, ZHOU Jian-Zhang, YE Yi-Wen, XU Zhao-Xi, LIN Chang-Jian, LIN Zhong-Yu. FTIR-ATR Spectrometry of BSA Adsorption on Hydroxyapatite[J]. Acta Physico-Chimica Sinica, 2016, 32(2): 565-572.
[7] WANG Ji-Qian, SUN Ying-Jie, DAI Jing-Ru, ZHAO Yu-Rong, CAO Mei-Wen, WANG Dong, XU Hai. Effects of Alkyl Chain Length and Peptide Charge Distribution on Self-Assembly and Hydrogelation of Lipopeptide Amphiphiles[J]. Acta Physico-Chimica Sinica, 2015, 31(7): 1365-1373.
[8] LIANG Ju, LAI Dan-Yu, WU Wen-Lan, LI Guo-Zhi, LI Jun-Bo, FANG Cai-Lin. Self-Assembly and Acid-Responsive Behavior of Three Amphiphilic Peptides[J]. Acta Physico-Chimica Sinica, 2015, 31(4): 722-728.
[9] SUN Jian-Bo, XIA Yu-Qiong, YU Qiu-Hong, LIANG De-Hai. Peptide-Induced Budding and Leakage Behavior of Giant Vesicles[J]. Acta Physico-Chimica Sinica, 2015, 31(10): 1985-1990.
[10] LIU Shuai, LI Shu-Shi, LIU Dong-Jia, WANG Chang-Sheng. Site Preferences of Adenine Hydrogen Bonding to Peptide Amides[J]. Acta Physico-Chimica Sinica, 2013, 29(12): 2551-2557.
[11] HAN Na, YUAN Zhe-Ming, CHEN Yuan, DAI Zhi-Jun, WANG Zhi-Ming. Prediction of HLA-A*0201 Restricted Cytotoxic T Lymphocyte Epitopes Based on High-Dimensional Descriptor Nonlinear Screening[J]. Acta Physico-Chimica Sinica, 2013, 29(09): 1945-1953.
[12] CHEN Chen, CHU Yan-Qiu, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan. Investigation of the Non-Covalent Interactions between Fragment Peptides of Bradykinin by Mass Spectrometry[J]. Acta Physico-Chimica Sinica, 2013, 29(06): 1336-1343.
[13] DONG Xiao-Yan, DU Wen-Jie, LIU Fu-Feng. Molecular Dynamics Simulation and Binding Free Energy Calculation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Peptide Inhibitors[J]. Acta Physico-Chimica Sinica, 2012, 28(11): 2735-2744.
[14] HUA Xiao-Hui, LI Wei-Hong, XU Yi-Zhuang, WU Jin-Guang. Crystal Structures and Pore Stability of Coordination Polymers Constructed by Nicotinic Acid and Isonicotinic Acid with Co(II)[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1815-1822.
[15] CAI Kai-Cong, LIU Shan-Hong, LIU Di-Wen, LIN Shen. Secondary Structure and Vibrational Spectral Feature of Alanine Dipeptide[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1837-1842.