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Acta Physico-Chimica Sinica  1995, Vol. 11 Issue (05): 419-423    DOI: 10.3866/PKU.WHXB19950507
Article     
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
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Abstract  

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.



Key wordsGalanthamine      3D-QSAR      Acetylcholinesterase      Inhibitor     
Received: 19 July 1994      Published: 15 May 1995
Corresponding Authors: Lai Lu-Hua   
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. Acta Physico-Chimica Sinica, 1995, 11(05): 419-423.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB19950507     OR     http://www.whxb.pku.edu.cn/Y1995/V11/I05/419

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