ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2005,Vol.21>> Issue(05)>> 474-478     doi: 10.3866/PKU.WHXB20050503         中文摘要
Structure-Activity Relationship and Molecular Design ofα-conotoxins
HU Ya-Lan; HUANG Feng; JIANG Hui; FAN Chong-Xu; CHEN Chang-Ying; CHEN Ji-Sheng
Beijing Institute of Pharmaceutical Chemistry, Beijing    102205
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α-conotoxins, extracted from conus venoms, are a family of active peptides. The most characteristic and predominant features of these small peptides are fewer disulfide bonds, simpler structure, and higher toxicity compared with other families of conotoxins that they have antagonists of nicotinic acetylcholine and target to subtypes of nicotinic acetylcholine receptor at neuromuscular junction, α-conotoxins make themselves effective tools for identifying the subtypes of nicotinic acetylcholine receptors and the best lead compounds for reconstructing structures of conotoxins. Electronic structures of eight typicalα-conotoxins were calculated by quantum chemical semi-empirical AM1 method of HyperChem soft package. Results of studies on electronic structures and structure-relationship indicated that resemblance of global structures make them target to the same receptors, and difference of electronic structures led by difference of local structures make them target to differential subtypes of receptors. Based on the results, seven analogs of conotoxin GI were designed and calculated by quantum chemical method. Features of GI and analogs on the aspect of spatial structure and electronic structure were compared.

Keywords: α-conotoxins   Nicotinic acetylcholine receptor   Electronic structure   Structure-activity relationship   Molecular design  
Received: 2004-09-20 Accepted: 2004-12-01 Publication Date (Web): 2005-05-15
Corresponding Authors: HUANG Feng Email:

Cite this article: HU Ya-Lan; HUANG Feng; JIANG Hui; FAN Chong-Xu; CHEN Chang-Ying; CHEN Ji-Sheng. Structure-Activity Relationship and Molecular Design ofα-conotoxins[J]. Acta Phys. -Chim. Sin., 2005,21 (05): 474-478.    doi: 10.3866/PKU.WHXB20050503
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98. LI Rong; ZHOU Shang-qi; CHEN Chang-guo; LIANG Guo-ming; LIU Shou-ping; KONG Ji-lan.Quantum Chemistry Study on Electronic Structure of Vanadium Hydride[J]. Acta Phys. -Chim. Sin., 2005,21(07): 716-720
99. SHEN Bin; LU Zhong-hua; CHI Xue-bin; LÜ Hai-feng; REN Tian-rui.Research on Pseudoreceptor Models for the Inhibitors at GABA Receptors via Flexible Atom Receptor Model[J]. Acta Phys. -Chim. Sin., 2005,21(07): 800-803
100. HUANG Qin; HOU Ting -Jun; XU Xiao-Jie.The Prediction of Caco-2 Permeation Based on Genetic Algorithm[J]. Acta Phys. -Chim. Sin., 2005,21(04): 372-377
101. WU Wen-Juan;LAI Rong;ZHENG Kang-Cheng;YUN Feng-Cun.Quantitative Structure-Activity Relationship of Indolo[1,2-b]quinazoline Derivatives with Antitumor Activity[J]. Acta Phys. -Chim. Sin., 2005,21(01): 28-32
102. Yang Bing; Zhang Hai-Quan; Xu Hai; Zheng Yan; Yu Jing-Sheng; Ma Yu-Guang; Shen Jia-Cong.A Theoretical Investigation of Conformation and Electronic Structure of Poly(m-phenylene) and Its Derivatives[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1476-1480
103. Wu Xiao-Jun;Li Qun-Xiang;Huang Jing;Yang Jin-Long.Theoretical Study on the Electron Transport Properties of Single Molecular Bridge[J]. Acta Phys. -Chim. Sin., 2004,20(08S): 995-1002
104. Huang Han;Yan Xin-Cheng;Mao Hong-Ying;Chen Qiao;Qian Hui-Qin;Zhang Jian-Hua;Li Hai-Yang;He Pi-Mo;Bao Shi-Ning.The Electronic States of Ordered Thin Film of Perylene on Ag (110)[J]. Acta Phys. -Chim. Sin., 2004,20(08): 892-896
105. 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
106. Wang Bao-Lei;Ma Ning;Wang Jian-Guo;Ma Yi;Li Zheng-Ming;Li Yong-Hong.3D-QSAR Analysis of New Sulfonylureas Related to Their Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2004,20(06): 577-581
107. Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng.Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1108-1113
108. Zhang Hua-Bei;Dai Mei;Liu Chun-Ping.QSAR Studies of Novel Pyridylamine Ligands for the Nicotinic Acetylcholine Receptor[J]. Acta Phys. -Chim. Sin., 2003,19(09): 871-874
109. Pan Yong-Mei;Ji Ming-Juan.Applications of Genetic Algorithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors[J]. Acta Phys. -Chim. Sin., 2003,19(08): 695-700
110. Zhang Hua-Bei;Li Bo;Dai Mei.QSAR of [99Tcm(NO)Cl(PL)2] Complexes[J]. Acta Phys. -Chim. Sin., 2003,19(05): 460-463
111. Peng Tao;Pei Jian-Feng;Zhou Jia-Ju.Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors[J]. Acta Phys. -Chim. Sin., 2003,19(02): 163-166
112. Zhu Li-Li;Xu Xiao-Jie.3D-QSAR Analyses of Melatonin Antagonists[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1087-1092
113. Qiu Li-Mei;Liu Fen;Zhao Liang-Zhong.Synthesis of K-Pb-Tl-O Complex Oxides and XPS Study on Their Electronic Structure[J]. Acta Phys. -Chim. Sin., 2002,18(07): 633-635
114. Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin.Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones[J]. Acta Phys. -Chim. Sin., 2002,18(06): 513-516
115. Zhang Jian-Hua;Zhuang You-Yi;Wu Yue;Bao Shi-Ning;Liu Feng-Qin;Yipulaxin•Kuirexi;Qian Hai-Jie.The Electronic Structure of Hexene on Ru(1010) Surface[J]. Acta Phys. -Chim. Sin., 2002,18(05): 437-440
116. Yang Gang;Long Xiang-Yun;Yang Gao-Wen;Zeng Xiao-Jun.The Electronic Structure and Properties of 5,14-Dihydro-6,8,15,17-tetramethydibenzo[b,i][1,4,8,11] tetraaza [14]annulene and Its Metal Complexes[J]. Acta Phys. -Chim. Sin., 2002,18(02): 100-105
117. Yu Hai-Tao;Chi Yu-Juan;Fu Hong-Gang;Huang Xu-Ri;Sun Jia-Zhong.The Structures and Relative Stabilities of HBO2 Isomers[J]. Acta Phys. -Chim. Sin., 2002,18(01): 87-90
118. Shi Shen-Lei;Lou Hui;Zhang Jian-Hua;Lü Ping;Jiang Ning;He Pi-Mo;Bao Shi-Ning.Investigation on the Interface between COT-H and Ru by UPS[J]. Acta Phys. -Chim. Sin., 2002,18(01): 30-33
119. Huang Jin-Ling;Huang Jian-Dong;Liu Er-Sheng;Chen Nai-Sheng.Some Relationships between Structures and Photodynamic Anti-cancer Activities of Phthalocyanines[J]. Acta Phys. -Chim. Sin., 2001,17(07): 662-671
120. Zhao Liang-Zhong;Liu Fen;Zhang Lin.XPS Study on Electronic Structure for LnCu2O4(Ln=Gd, Nd)[J]. Acta Phys. -Chim. Sin., 2001,17(04): 310-313
121. Wu Wei-Dong;Zhang Zhan-Wen;Luo Jiang-Shan;Tang Yong-Jian;Zheng Yong-Ming;Lu Xiao-Ming;Zhao Peng-Ji.Study of CuxC60 Film UV-Vis Absorption Spectrum[J]. Acta Phys. -Chim. Sin., 2001,17(01): 83-86
122. Chen Chang-Ying, Ding Xiao-Qin, Feng Shan.Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)[J]. Acta Phys. -Chim. Sin., 2000,16(04): 307-311
123. Hou Ting-Jun, Wu Zeng-Ru, Liao Ning, Li Zheng, Luo Hong-Peng, Hong Jia-Quan, Xu Xiao-Jie.Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors[J]. Acta Phys. -Chim. Sin., 2000,16(03): 196-201
124. Zhang Lin, Zhao Liang-Zhong, Zhang Jin-Biao, Xu Cui-Ying, Liu Shi-Hong.Anodic Electrocrystallization of BaKPbO and BaKPbBiO from Molten Salt[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1049-1052
125. Li Wen, Zhang Rui-Lin, Yu Rui-Huang.Analysis on Valence Electron Structures of Titanium Aluminides[J]. Acta Phys. -Chim. Sin., 1999,15(09): 824-829
126. Zheng Kang-Cheng, Chen Zhong-Ning, Huang Jia-Duo, Liu Han-Qin.Ab Initio Calculation on Oxamidato-bridged Binuclear Copper(II) Complex as Structural Unit[J]. Acta Phys. -Chim. Sin., 1999,15(03): 204-209
127. 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
128. 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
129. 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
130. 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
131. 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
132. Lv Hai-Gang, Li Le-Min.Study on the Molecules EuS2 and Eu2S with Apparently Abnormal Valence by Means of Density Functional Theory[J]. Acta Phys. -Chim. Sin., 1998,14(05): 413-418
133. 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
134. Cui Wan-Qiu, Lei Ming.Calculations for Electronic Structure of TiC、TiC1-x and (Ti1-xNbx)C[J]. Acta Phys. -Chim. Sin., 1998,14(03): 198-203
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140. 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
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143. 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
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146. Zhou Chuan-Hua, Li Qi, Huang Yuan-He, Liu Ruo-Zhuang.A Theoretical Study on the Substituent Effect of Polythiophene[J]. Acta Phys. -Chim. Sin., 1994,10(09): 825-829
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149. Li Le-Min.The Electronic Structure of [Nd(SSCNH2)4]- A Model Anion of an Organosulphur-Coordinated Lanthanide Compled[J]. Acta Phys. -Chim. Sin., 1992,8(01): 10-17
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151. Ye Yuan-Jie.On The Relationship Between the Electronic Structures and the Activities of Proteins——Theory and Calculation Method[J]. Acta Phys. -Chim. Sin., 1991,7(03): 257-259
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153. LU Yang.Recent Progress in Facet Effect of TiO2 Photocatalysts[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
154. PEI Lei, ZHANG Gui-Ling, SHANG Yan, SUN Cui-Cui, GAN Tian.Silicon Bridge Tuned Electronic Structures and Transport Properties of Polymetallocenes[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
155. 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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