The impact of ionization States of matrix metalloproteinase inhibitors on docking-based inhibitor design.

Abstract:

:The influence of ionization states of hydroxamates and retrohydroxamates and the presence of zinc ions in the active site were investigated using the wild-type and E402Q mutant of MMP-9. The deprotonated hydroxamates showed a significantly enhanced enrichment factor in the presence of zinc ions. A pharmacophore model was developed based on the deprotonated compounds and was used to identify four structurally diverse compounds with antiproliferative activities.

journal_name

ACS Med Chem Lett

authors

Zhong H,Wees MA,Faure TD,Carrillo C,Arbiser J,Bowen JP

doi

10.1021/ml200031m

subject

Has Abstract

pub_date

2011-03-29 00:00:00

pages

455-60

issue

6

issn

1948-5875

journal_volume

2

pub_type

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