MOLECULAR DOCKING OF MATRIX METALLOPROTEINASES

$136P41FY2000RRNIH

University Of California San Francisco, San Francisco CA

Investigators

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Abstract

Matrix metalloproteinases (MMPs) have been implicated in the metastasis of tumors, and they are responsible for the breakdown of tissue surrounding the primary tumor site. Hence, inhibitors of MMPs offer a potential therapeutic benefit for diseases such as cancer and arthritis. We are using the techniques of molecular docking and database searching in identifying low nanomolar inhibitors of MMPs. In particular, we are focusing on the development of an accurate molecular mechanics force field to study metal ions representations in proteins. This knowledge will be coupled with determinations of the appropriate parameters in order to carry out the docking of different zinc-binding groups (hydroxamates, carboxylates, carboxyamines, etc). The results will be applied towards biologically interesting MMPs such as MT1-MMP or stromelysin-1.

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