ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1995,Vol.11>> Issue(05)>> 419-423     doi: 10.3866/PKU.WHXB19950507         中文摘要
3D-QSAR Studies of Galanthamine and Analogs
Luo Zhao-Wen, Wang Dan-Dan, Lai Lu-Hua, Xu Xiao-Jia, Li Chong-Xi
Department of Chemistry,Peking University,Beijing 100871
Full text: PDF (786KB) HTML Export: BibTeX | EndNote (RIS)

Galanthamine is an inhibitor of acetylcholinesterase and a potent drug to treat Alzheimer’s disease. According to the known pharmacological characterization of galanthamine and it s analogs, we conducted 3D-QSAR studies on this kind of compounds. The lowest energy conformations of compounds were obtained from molecular mechanics calculations. Then these conformations were used in the CoMFA analysis and 3D-QSAR was constructed. The dominant factor which affect activity was steric effect, whereas electrostatic effect only played an unimportant role. On the analysis of steric effect, we found that replacement of large group was disadvantage for the activity. The electrostatic features in different position were also acquired.

Keywords: Galanthamine   3D-QSAR   Acetylcholinesterase   Inhibitor  
Received: 1994-07-19 Accepted: 1994-10-20 Publication Date (Web): 1995-05-15
Corresponding Authors: Lai Lu-Hua Email:

Cite this article: Luo Zhao-Wen, Wang Dan-Dan, Lai Lu-Hua, Xu Xiao-Jia, Li Chong-Xi. 3D-QSAR Studies of Galanthamine and Analogs[J]. Acta Phys. -Chim. Sin., 1995,11 (05): 419-423.    doi: 10.3866/PKU.WHXB19950507
1. MENG Xian-Mei, ZHANG Shao-Long, ZHANG Qing-Gang .Effect of the Allosteric Inhibitor Efavirenz on HIV-1 Reverse Transcriptase by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2016,32(2): 436-444
2. HE Bing, LUO Yong, LI Bing-Ke, XUE Ying, YU Luo-Ting, QIU Xiao-Long, YANG Teng-Kuei.Predicting and Virtually Screening Breast Cancer Targeting Protein HEC1 Inhibitors by Molecular Descriptors and Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2015,31(9): 1795-1802
3. ZHANG Shu-Zhen, ZHENG Chao, ZHU Chang-Jin.Molecular Docking and Receptor-Based 3D-QSAR Studies on Aromatic Thiazine Derivatives as Selective Aldose Reductase Inhibitors[J]. Acta Phys. -Chim. Sin., 2015,31(12): 2395-2404
4. LIU Hai-Chun, LU Shuai, RAN Ting, ZHANG Yan-Min, XU Jin-Xing, XIONG Xiao, XU An-Yang, LU Tao, CHEN Ya-Dong.Accurate Activity Predictions of B-Raf Type II Inhibitors via Molecular Docking and QSAR Methods[J]. Acta Phys. -Chim. Sin., 2015,31(11): 2191-2206
5. LI Bing-Ke, CONG Yong, TIAN Zhi-Yue, XUE Ying.Predicting and Virtually Screening the Selective Inhibitors of MMP-13 over MMP-1 by Molecular Descriptors and Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2014,30(1): 171-182
6. CONG Yong, XUE Ying.Quantitative Structure-Activity Relationship Study of the Non-Nucleoside Inhibitors of HCV NS5B Polymerase by Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1639-1647
7. KANG Cong-Min, ZHAO Xu-Hao, WANG Xin-Yu, CHENG Jia-Gao, LÜ Ying-Tao.QSAR and Molecular Docking on Five-Membered Heterocyclopyrimidines as Thymidylate Synthase Inhibitors[J]. Acta Phys. -Chim. Sin., 2013,29(02): 431-438
8. YANG Li-Jun, LIU Qian, YUAN Wen-Bin, YANG Sheng-Yong.Molecular Dynamics Simulations of Interactional Mechanism and Binding Energy Calculations between Kinase ABL and Small Molecules Binding at Myristoyl Pocket[J]. Acta Phys. -Chim. Sin., 2013,29(02): 423-430
9. LÜ Wei, XUE Ying, MENG Qing-Wei.Classification Prediction of Inhibitors of H1N1 Neuraminidase by Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2013,29(01): 217-223
10. 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 Phys. -Chim. Sin., 2012,28(11): 2735-2744
11. ZHOU Lu, JIN Feng, LIU Ying SHANG Er-Chang, WEI Ping, LI Chun-Mei, LAI Lu-Hua.Isatin Dual Functional Inhibitors: Modulating the Aggregation State and Enzyme Activity of SARS-3CL Proteinase[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2418-2422
12. LUO Fang, GAO Jian, CHENG Yuan-Hua, CUI Wei, JI Ming-Juan.Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2191-2201
13. WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi.Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1683-1690
14. SHEN Tao, DU Feng-Pei, LIU Ting, YAO Guang-Wei, WU Zheng, FANG Meng-Meng, XU Xiao-Jie, LU Hui-Zhe.Molecular Simulation of the Interaction between Imidazole Glycerol Phosphate Dehydrase and Nitrogen-Containing Heterocyclic Phosphate Inhibitors[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1831-1838
15. YANG Guo-Bing, LI Ze-Rong, RAO Han-Bing, LI Xiang-Yuan, CHEN Yu-Zong.Classification Models for Acetylcholinesterase Inhibitors Based on Machine Learning Methods[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3351-3359
16. LIU Tao, SUN Mao-Tang, DONG Xiao-Wu, REN Xin, YANG Xin, DU Li-Lin, HU Yong-Zhou.Structure-Based Drug Design, Synthesis and Antitumor Activities of Novel CDK7 Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2107-2112
17. LI Ping, TAN Ning-Xin, RAO Han-Bing, LI Ze-Rong, Chen Yu-Zong.Classification Models for HERG Potassium Channel Inhibitors Based on the Support Vector Machine Approach[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1581-1586
18. JIANG Yu-Ren, XU Hui, CHEN Fang-Jun, MA Guan-Jun.Molecular Docking of the Acetylcholinesterase Inhibitor Corydaline and Virtual Screening of Open Ring Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1379-1384
19. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 890-896
20. ZHANG Xiao-Yi, LIU Bin, HE Hong-Qiu, YANG Dong, WANG Cun-Xin.Human Immunodeficiency Virus Integrase Pharmacophore Model Derived from Diketoacids Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 817-824
21. YAN Lin-Fang, HU Gui-Xiang, XU Jing, ZHAO Wen-Na, YU Qing-Sen.3D-QSAR Models on Cholesteryl Ester Transfer Protein Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2249-2256
22. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
23. CHEN Xi; LIU Xin-Xia; HUANG Hui; HU Hui-Hui; JIANG Feng-Chao.Construction of PharmacophoreModel of EGFRTK Inhibitor[J]. Acta Phys. -Chim. Sin., 2008,24(02): 281-288
24. BAO Hong-Juan; ZHANG Yan-Ling; QIAO Yan-Jiang.Pharmacophore Model Generation of HMG-CoA Reductase Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(02): 301-306
25. SHENG Rong; HU Chun-Qi; HUANG Wen-Hai; HU Yong-Zhou.Pharmacophore Model Construction of p53-MDM2 Binding Inhibitors[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1815-1820
26. SHI Ya-Wei; LIU Zhen-Ming; JIN Hong-Wei; ZHANG Liang-Ren; ZHANG Li-He.Quantitative Structure-Activity Relationships of HIV-1 Integrase Inhibitors of DKAs[J]. Acta Phys. -Chim. Sin., 2007,23(09): 1393-1398
27. LIU Hai-Bo; WANG Zhan-Li; QIAO Ying-Xin; ZHOU Jia-Ju.Flavonoids with Aldose Reductase Inhibiting Activity: PharmacophoreModeling and Implications forMechanism[J]. Acta Phys. -Chim. Sin., 2007,23(07): 1059-1064
28. YAN Hao; JIANG Feng-Chao.Pharmacophore Model Construction of γ-secretase Inhibitor[J]. Acta Phys. -Chim. Sin., 2006,22(03): 359-364
29. QIAO Ying-xin; ZHOU Jia-ju.A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles[J]. Acta Phys. -Chim. Sin., 2006,22(02): 209-214
30. LIU Chun-li; LI Chun-hua; CHEN Wei-zu; WANG Cun-xin.Study on Interaction between HIV-1 Integrase and Its Dicaffeoyl Inhibitors through Molecular Modeling Approach[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1229-1234
31. 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
32. 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
33. 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
34. Peng Tao;Zhou Jia-Ju.Pharmacophore-based 3D Database Searching[J]. Acta Phys. -Chim. Sin., 2003,19(09): 886-888
35. 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
36. Zhu Li-Li;Xu Xiao-Jie.The Novel Application of Polyclonal Antibodies in Recognizing Anti-EGFR Inhibitors Directly from Herb[J]. Acta Phys. -Chim. Sin., 2003,19(05): 385-388
37. 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
38. Huang Chang-Kang;Gao Ying;Liu Zhen-Ming;Liu Ying;Lai Lu-Hua.Comparative Molecular Field Analysis of Pyrrolidine Inhibitors for Human Cytosolic Phospholipase A2[J]. Acta Phys. -Chim. Sin., 2003,19(01): 79-81
39. Zhu Li-Li;Xu Xiao-Jie.3D-QSAR Analyses of Melatonin Antagonists[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1087-1092
40. 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
41. Hou Ruo-Bing;Yi Xiang-Hui;Zeng Rong-Ying;Chen Zhi-Da.Theoretical Studies on the Inhibition of L-lactate Dehydrogenase[J]. Acta Phys. -Chim. Sin., 2001,17(04): 333-337
42. Miao Fang-Ming, Su Hua-Qing, Wang Jin-Ling, Li Ai-Xiu.Pharmacophore Model of ALS Inhibitors by DISCO Method[J]. Acta Phys. -Chim. Sin., 2000,16(10): 926-931
43. 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
44. Sun Ming, Li Wei-Zhong, Yu Ming, Wang Jin-Ling, Miao Fang-Ming, I Basnak, T A Hamor, R T Walker.A Quantum and Docking Study of Substituted Deoxyurdines[J]. Acta Phys. -Chim. Sin., 1999,15(09): 834-837
45. 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
46. 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
47. 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
48. 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
49. Zhao Hai-Yan,Song Shi-Ying,Lin Zheng-Jiong,Du Xiao-Yan,Zhou Yuan-Cong.The Crystallization of Acidic Phospholipase A2 from the Venom of Agkistrodon Blomhoffii Brevicaudus Covalently Inhibited by p-Bromo-phenacyl-bromide[J]. Acta Phys. -Chim. Sin., 1997,13(05): 449-451
50. Zhang Yu-Ting, Dai Zhong-Shan, Yu Ming, Zhang Guo-Chun.Alcohol as Inhibitor in Phase-transformation[J]. Acta Phys. -Chim. Sin., 1994,10(06): 532-535
51. DENG Yu-Ling, YU Lu, HUANG Qiang.A Multi-Target Docking System of Human Kinome[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
52. LUO Qi-Yao, WANG Zi-Yun, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Improved Docking-Based Screening with the Score Correction Strategy for Specific Endothelial Lipase Inhibitors Identification[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
53. 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
Copyright © 2006-2016 Editorial office of Acta Physico-Chimica Sinica
Address: College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P.R.China
Service Tel: +8610-62751724 Fax: +8610-62756388
^ Top