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Development of a receptor-based 3D-QSAR study for the analysis of MMP2, MMP3, and MMP9 inhibitors by Tiziano Tuccinardi; Elisa Nuti; Gabriella Ortore; Armando Rossello; Stanislava I. Avramova; Adriano Martinelli is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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The ability of Gold software to predict the binding disposition of matrix metalloproteinase (MMP) inhibitors was evaluated using MMP3 and MMP8. The best procedure was subsequently employed to dock into MMP2, MMP3 and MMP9 nearly 70 compounds that were tested for their inhibitory activity against the three MMP subtypes. The best binding poses were used as an alignment tool for the development of 3D-QSAR studies. Evaluation of the three resulting 3D-QSAR models allowed us to indicate the ligand properties and residues important for activity and selectivity. MMP2 is an important anticancer drug target, while MMP3 and MMP9 are considered to be anti-targets for tumor pathologies. As such, our results could predict the binding affinities of new MMP2 inhibitors, providing additional information regarding the selectivity against MMP3 and MMP9. Furthermore, this strategy may be used also for the investigation of other MMPs.

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Author

Tiziano Tuccinardi; Elisa Nuti; Gabriella Ortore; Armando Rossello; Stanislava I. Avramova; Adriano Martinelli

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0968-0896)

Published

2008

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)