Please wait a minute...
Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (01): 37-43    DOI: 10.3866/PKU.WHXB20070108
A New 3D-Descriptor of Amino Acids and Its Application in Quantitative Structure Activity Relationship of Peptide Drugs
TONG Jian-Bo;ZHANG Sheng-Wan
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China
Download:   PDF(256KB) Export: BibTeX | EndNote (RIS)      

Abstract  A new descriptor, vector of principal component scores for GETAWAY index, was derived from a principal components analysis of a matrix of 197 GETAWAY indexes of 20 natural amino acids. The scale was then applied to construct three panels of polypeptide quantitative structure activity relationship (QSAR) based on partial least squares (PLS) regression. The correlation coefficient (Rcum2) and cross-validation correlation coefficient (Qcum2) of the obtained models were 0.887 and 0.753 for 48 bitter tasting dipeptides, 0.995 and 0.708 for 31 bradykinin-potentiating pentapeptides, 0.999 and 0.802 for 20 thromboplastin inhibitors, respectively. The satisfactory results showed that, as new amino acid scales, data of VSGETAWAY may be a useful structural expression methodology for study on peptide QSAR due to its many advantages such as easy manipulation, plentiful structural information and high characterization competence.

Key wordsAmino acids      Peptide      VSGETAWAY      Quantitative structure activity relationship     
Received: 02 June 2006      Published: 08 January 2007
Corresponding Authors: ZHANG Sheng-Wan     E-mail:
Cite this article:

TONG Jian-Bo;ZHANG Sheng-Wan. A New 3D-Descriptor of Amino Acids and Its Application in Quantitative Structure Activity Relationship of Peptide Drugs. Acta Physico-Chimica Sinica, 2007, 23(01): 37-43.

URL:     OR

[1] 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.
[2] 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.
[3] 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.
[4] 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.
[5] 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.
[6] 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.
[7] 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.
[8] 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.
[9] 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.
[10] 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.
[11] 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.
[12] 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.
[13] 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.
[14] WANG Qing, CHU Yan-Qiu, ZHANG Kai, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan. Effect of Alkali Metal Ions on the Dissociation of Glycine Pentapeptide in the Gas Phase[J]. Acta Physico-Chimica Sinica, 2012, 28(04): 971-977.
[15] CHEN Zhan. Molecular Structures of Buried Polymer Interfaces and Biological Interfaces Detected by Sum Frequency Generation Vibrational Spectroscopy[J]. Acta Physico-Chimica Sinica, 2012, 28(03): 504-521.