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Citation: Luo Zhao-Wen, Wang Dan-Dan, Lai Lu-Hua, Xu Xiao-Jia, Li Chong-Xi. 3D-QSAR Studies of Galanthamine and Analogs[J]. Acta Physico-Chimica Sinica, ;1995, 11(05): 419-423. doi: 10.3866/PKU.WHXB19950507 shu

3D-QSAR Studies of Galanthamine and Analogs

1.
Department of Chemistry,Peking University,Beijing 100871

Received Date: 19 July 1994
Available Online: 15 May 1995

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.
- Galanthamine,
- 3D-QSAR,
- Acetylcholinesterase,
- Inhibitor
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