Work

The Impact of Ionization States of Matrix Metalloproteinase Inhibitors on Docking-Based Inhibitor Design

Year: 2011

Type: article

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.

Source: ACS Medicinal Chemistry Letters

DOI: 10.1021/ml200031m

Authors: Haizhen Zhong, Melissa A. Wees, Theresa D. Faure, Carol Carrillo, Jack Arbiser, J. Phillip Bowen

Institutions: University of Nebraska at Omaha, Emory University, University of North Carolina at Greensboro

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

Funder: Research Corporation for Science Advancement

OpenAlex ID: W1966654803

FWCI: 0.603

Cites: 23

Cited by: 11

Related to: 10