IR spectrum and normal mode analysis of the anti-Alzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation

Science in China, Series B: Chemistry

Volumn 41, Issue 6, 1998, Pages 616-622

  Zhu, Weiliang ^a   Gu, Jiande ^a   Jiang, Hualiang ^a   Chen, Jianzhong ^a   Liu, Dongxiang ^a   Lin, Maowei ^a   Chen, Kaixian ^a   Ji, Ruyun ^a   Cao, Yang ^b  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^b SOOCHOW UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Huperzine A; IR spectrum; Quantum chemistry

Indexed keywords

EID: 0348105220     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02883023     Document Type: Article

References (9)

1. Liu, J. S., Yu, C. M., Zhou, Y. Z. et al., Chemical study of Huperzine A and Huperzine B, Acta Chimica Sinica (in Chinese), 1986, 44: 1 035.
2. Wang, Y. E., Yue, D. X., Tang, X. C., Anticholinesterase activity of Huperzine A, Acta Pharmocol Sinica, 1986, 110.
3. Tang, X. C., Xiong, Z. Q., Qian, B. C. et al., Cognition improvement by oral Huperzine A: a novel acetylcholinesterase inhibitor in Alzheimer Disease, Therapeutic Strategies (eds. Giacobini, E. & Becker, R.), Boston: Birkhäuser, 1994, 113-119.
4. Stephens, P. J., Devlin, F. J., Fridch, M. J. et al., Ab initio calculation of viberation absorption and circular dichroism spectra using SCF, MP2, and density functional theory force fields, J. Phys. Chem., 1994, 98: 11 623.
5. Becke, A. D., Density-functional thermochemistry (III) - The role of exact exchange, J. Chem. Phys., 1993, 98: 5 648.
6. SYBYL6.2, St. Lauis (MO): Tripoes Associates, 1995.
7. Yamaguchi, Y., Frisch, M., Gaw, J. et al., Analytic evaluation and basis set dependence of intensities of infrared spectra, J. Chem. Phys., 1986, 84(4): 2 262.
8. Pulay, P., Fogarasi, G., Pang, F. F. et al., Systematic ab initio gradient calculation of molecular geometry, force constants, and dipole moment derivatives, J. Am. Chem. Soc., 1979, 101: 2 550.
9. Geib, S. J., Tückmantel, W., Kozikowski, A. P., Huperzine A - A potent acetylcholinestrase inhibitor of use in treatment of Alzheimer's Disease, Acta. Cryst., 1991, C47: 824.