title: Interpreting the effect of methyl group at the three carbon bridge of (-)-huperzine A on its anticholinesterase activity by molecular dynamics method.
abstract: Based on the recently resolved crystal structure of complex (-)-huperzine A-AChE, we simulated the interaction between (-)-huperzine A analogues and AChE using molecular dynamics method. It was revealed that the 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.
authors.affiliation: Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China.
authors.forename: D X
authors.initials: DX
authors.lastname: Liu
authors.forename: H
authors.initials: H
authors.lastname: Jiang
authors.forename: Q M
authors.initials: QM
authors.lastname: Wang
authors.forename: K X
authors.initials: KX
authors.lastname: Chen
authors.forename: R Y
authors.initials: RY
authors.lastname: Ji
mesh_terms: D000470:Alkaloids; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006860:Hydrogen Bonding; D012717:Sesquiterpenes / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D000470:Alkaloids; D002800:Cholinesterase Inhibitors; D012717:Sesquiterpenes; C050426:huperzine A