ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2004,Vol.20>> Issue(08)>> 821-825     doi: 10.3866/PKU.WHXB20040808         中文摘要
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
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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.

Keywords: Amino acids   Peptide   Topology   Principal component scores vector of structural and topological variables (VSTV)   Quantitative structure activity relationship   Partial least squares regression  
Received: 2003-12-25 Accepted: 2004-03-29 Publication Date (Web): 2004-08-15
Corresponding Authors: Li Zhi-Liang Email:

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[J]. Acta Phys. -Chim. Sin., 2004,20 (08): 821-825.    doi: 10.3866/PKU.WHXB20040808
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101. Yan Zhen-Ning, Cheng Qing-Tang, Wang Jian-Ji, Liu Da-Zhuang.The Volumetric Properties of Some α-Amino Acids in Aqueous Sodium Butyrate Solutions at 308.15K[J]. Acta Phys. -Chim. Sin., 1999,15(07): 662-667
102. Tao Peng, Wang Ren-Xiao, Lai Lu-Hua.Calculation of Peptide's Partition Coefficients by Amino Acid Addition Model[J]. Acta Phys. -Chim. Sin., 1999,15(05): 449-453
103. Yang Guang-Fu, Liu Hua-Yin, Yang Xiu-Feng, Yang Hua-Zheng.CoMFA Studies on Herbicidal 1,2,4-Triazolo[1,5-a]pyrimidine-2-Sulfonanilides[J]. Acta Phys. -Chim. Sin., 1999,15(02): 190-192
104. Wang Ren-Xiao, Feng Ya-Bin, Lai Lu-Hua, Tang You-Qi.Structure-Affinity Relationship of lndole-Based for Phospholipase A2[J]. Acta Phys. -Chim. Sin., 1998,14(10): 893-897
105. Wang Ren-Xiao, Liu Liang, Lai Lu-Hua, Tang You-Qi.Structure-Affinity Relationship of Thrombin inhibitors[J]. Acta Phys. -Chim. Sin., 1998,14(10): 887-892
106. Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi.Estimating Binding Affinities for Enzyme-Ligand Complexes[J]. Acta Phys. -Chim. Sin., 1998,14(09): 826-832
107. He Xian-Feng, Zhou Jia-Ju.A New Method to Code Non-circle Molecules: CMP Algorithm[J]. Acta Phys. -Chim. Sin., 1998,14(08): 676-681
108. Huang Zhong-Ping, Pan Jin-Hong, Cai Guo-Qiang, Yu Qing-Sen, Lin Rui-Sen.Study on the Structure-Photosensitivity Relationship of Bis(4-dimethylaminophenyl)squaraine Derivatives[J]. Acta Phys. -Chim. Sin., 1998,14(06): 557-561
109. Liu Lei.Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule[J]. Acta Phys. -Chim. Sin., 1998,14(05): 391-393
110. Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming.3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates[J]. Acta Phys. -Chim. Sin., 1998,14(05): 444-447
111. Wang Ren-Xiao, Gao Ying, Liu Liang, Lai Lu-Hua.Role of Compound Orientation in CoMFA Studies[J]. Acta Phys. -Chim. Sin., 1998,14(01): 1-4
112. Liu Liang,Wang Ren-Xiao,Lai Lu-Hua,Li Chong-Xi.3D-QSAR and Pharmacophore Modeling of Growth Hormone Secretagogues[J]. Acta Phys. -Chim. Sin., 1997,13(12): 1090-1096
113. Chen Hong-Ming,Zhou Jia-Ju,Xie Gui-Rong,Ren Tian-Rui.A QSAR Research Method Based on Pseudoreceptor Model[J]. Acta Phys. -Chim. Sin., 1997,13(07): 626-631
114. Guo Ming,Xu Lu.Study on Phenol Compounds Using Multiple Regression and Neural Network Methods[J]. Acta Phys. -Chim. Sin., 1996,12(11): 1027-1030
115. Yuan Chun-Lan,Li Zong-Xiao.Study on the Activation Centre of Amino Acids in Chemical Oscillating Reaction[J]. Acta Phys. -Chim. Sin., 1996,12(11): 1041-1043
116. Ding Xiao-Qin,Chen Chang-Ying,Li Yu-Lin,Chen Ji-Sheng,Luo Yu,Lai Lu-Hua,Xu Xiao-.Quantitative Structure-activity Relationships for μ-conotoxin GIIIA and its Derivatives[J]. Acta Phys. -Chim. Sin., 1996,12(06): 485-490
117. Ni Cai-Hua,Feng Zhi-Yun.Studies on the Correlations between Lnformation Lndices and the Thermodynamic Properties of Alkanes[J]. Acta Phys. -Chim. Sin., 1996,12(05): 440-445
118. Zhu Long-Guan, Yu Qing-Sen, Chen Kai-Xian, Cai Cuo-Qiang, Lin Rui-Sen.Study on the Quantitative Structure-activity Relationship of N1 Position of Quinolone[J]. Acta Phys. -Chim. Sin., 1995,11(10): 925-928
119. Zhou Jia-Ju, Xie Gui-Rong, Xie Qian, Sun Hong-Mei, Feng Jun, Xu Zhi-Hong.Electronegativity Topologic Index—A New Method for Numerization of Structural Information[J]. Acta Phys. -Chim. Sin., 1995,11(09): 777-780
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122. Feng Jun, Zhou Jia-Ju, Li Ren-Li.Comparative Molecular Field Analysis of Inotropic Compounds and Pyridazinone[J]. Acta Phys. -Chim. Sin., 1995,11(03): 206-210
123. Liao Jie-Lou;Xin Hou-Wen.Theoretical Study on Topological Structures Losing Stability and Bifurcations of Reactive Paths on A+B2 Reactive Potential Energy Surface[J]. Acta Phys. -Chim. Sin., 1995,11(03): 247-251
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126. Yan Shun-Qi, Zhang Qi-Yuan, Yan Ji-Min.Theoretical Investigation of the Topochemical Polymerization of Diacetylenes in Solid Phase and the Side-group Effect on the Reactions[J]. Acta Phys. -Chim. Sin., 1994,10(01): 26-32
127. Yuan Chun-Lan, Li Zong-Xiao, Wang Jian-Chao.Study of the Oscillating Reaction in Amino Acid-BrO-3-Mn2+-H2SO4-Acetone System[J]. Acta Phys. -Chim. Sin., 1994,10(01): 87-91
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131. Lin Hua-Kuan; Zhou Zhi-Fen; Gu Zong-Xin; Chen Rong-Ti.Thermodynamic and Calorimetric Study on the Formation of Binary Complex Compounds of Nickel(II) with some α-Amino Acids and Oxalate[J]. Acta Phys. -Chim. Sin., 1991,7(01): 82-86
132. Zhao Zhen-Chao, Zhang Wei-Ping.Two-Dimensional Layered Zeolite Precursors: Syntheses, Modifications and Catalytic Applications[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
133. LIN Feng, FU Xin-Mei, WANG Chao, JANG Si-Yu, WANG Jing-Hui, ZHANG Shu-Wei, YANG Ling, LI Yan.QSAR, Molecular Docking and Molecular Dynamics on 3C-like Protease Inhibitors[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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