INTERPRETING THE EFFECT OF METHYL-GROUP AT THE 3 CARBON BRIDGE OF (-)-HUPERZINE-A ON ITS ANTICHOLINESTERASE ACTIVITY BY MOLECULAR-DYNAMICS METHOD

Authors
LIU DX JIANG HL WANG QM CHEN KX JI RY
Citation
Dx. Liu et al., INTERPRETING THE EFFECT OF METHYL-GROUP AT THE 3 CARBON BRIDGE OF (-)-HUPERZINE-A ON ITS ANTICHOLINESTERASE ACTIVITY BY MOLECULAR-DYNAMICS METHOD, Bioorganic & medicinal chemistry letters, 8(5), 1998, pp. 419-422
Citations number
8
Categorie Soggetti
Chemistry Inorganic & Nuclear","Chemistry Medicinal
Journal title
Bioorganic & medicinal chemistry letters → ACNP
ISSN journal
0960894X
Volume
8
Issue
5
Year of publication
1998
Pages
419 - 422
Database
ISI
SICI code
0960-894X(1998)8:5<419:ITEOMA>2.0.ZU;2-R
Abstract
Based on the recently resolved crystal structure of complex (-)-huperz ine A-AChE, we simulated the interaction between (-)-huperzine A analo gues and AChE using molecular dynamics method. It was revealed that th e methyl group at the three carbon bridge of (-)-huperzine A can form a weak hydrogen bond with the phenol hydroxyl oxygen of Tyr121 and the main-chain oxygen of Gly118 of AChE, respectively. (C) 1998 Elsevier Science Ltd. All rights reserved.