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A comparative docking study and the design of potentially selective MMP inhibitors

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Abstract

As part of a program aimed at the design and synthesis of constrained MMP inhibitors, a survey of the reported X-ray and NMR structures of MMP/inhibitor complexes was performed, revealing mutations of key amino acids at different subsites between MMPs. A comparative study of fully automated docking programs AutoDock and DOCK in closely approximating the X-ray crystal structures of ten selected MMP inhibitors was performed. AutoDock proved to be highly reliable, efficient and predictive for a set of inhibitors with less than six atom types.

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  1. Department of Chemistry, Université de Montréal, C. P. 6128, Succursale Centre-Ville, Montréal, QC, CANADA, H3C 3J7

    Stephen Hanessian, Nicolas Moitessier & Eric Therrien

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  1. Stephen Hanessian
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  2. Nicolas Moitessier
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Hanessian, S., Moitessier, N. & Therrien, E. A comparative docking study and the design of potentially selective MMP inhibitors. J Comput Aided Mol Des 15, 873–881 (2001). https://doi.org/10.1023/A:1014356529909

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