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Molecular docking of inhibitors into monoamine oxidase B.

Abstract：

:Monoamine oxidase B (MAO-B) functions in the deamination of monoamines, including dopamine and norepinephrine. The search for MAO-B inhibitors increased following the discovery that the enzyme may be responsible for generating neurotoxins from various endogenous or exogenous compounds. Computational screening methods aid in the search for new inhibitors, but validation studies for specific software packages and receptors are necessary for effective application of these methods. In this study, DOCK 6.0.0 was used to dock a series of inhibitors to MAO-B. Included were studies of re-docking ligands into MAO-B crystal structures, after which a set of 30 compounds with known inhibition constants for MAO-B were docked, including 15 strong inhibitors and 15 weak inhibitors. Good agreement was observed between the top experimental inhibitors and the top ranked docking results, and key interactions between the ligands and receptor were identified.

journal_name

Biochem Biophys Res Commun

journal_title

Biochemical and biophysical research communications

authors

Harkcom WT,Bevan DR

doi

10.1016/j.bbrc.2007.06.055

subject

Has Abstract

pub_date

2007-08-24 00:00:00

pages

401-6

issue

2

eissn

0006-291X

issn

1090-2104

pii

S0006-291X(07)01300-9

journal_volume

360

pub_type

杂志文章

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