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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.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Liu DX,Jiang H,Wang QM,Chen KX,Ji RY

doi

10.1016/s0960-894x(98)00042-0

subject

Has Abstract

pub_date

1998-03-03 00:00:00

pages

419-22

issue

5

eissn

0960-894X

issn

1464-3405

pii

S0960894X98000420

journal_volume

8

pub_type

杂志文章

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