Molecular Dynamics Simulations of Metalloproteinases Types 2 and 3 Reveal Differences in the Dynamic Behavior of the S1 Binding Pocket

Title: Molecular Dynamics Simulations of Metalloproteinases Types 2 and 3 Reveal Differences in the Dynamic Behavior of the S1 Binding Pocket

Volume: 13 Issue: 34

Author(s): Cesar Augusto F. de Oliveira, Maurice Zissen, John Mongon and J. Andrew Mccammon

Affiliation:

Keywords: Matrix metalloproteinse, molecular dynamics, S1' binding pocket, MMP-2, MMP-3, metalloproteinase inhibitor

Abstract: Matrix Metalloproteinases (MMPs) are zinc-containing proteinases that are responsible for the metabolism of extracellular matrix proteins. Overexpression of MMPs has been associated with a wide range of pathological diseases such as arthritis, cancer, multiple sclerosis and Alzheimers disease. The excessive and unregulated activity of Matrix Metalloproteinases type 2 (MMP-2), also known as gelatinase A, has been identified in a numbers of cancer metastases. Several MMP inhibitors (MMPi) have been proposed in the literature aiming to interfere in the MMPs activity. In this work we performed long MD simulations in order to study the dynamical behavior of the binding pocket S1 in the apo forms of MMP type 2 and 3, and identify, at the molecular level, the structural properties relevant for the designing of specific inhibitor of MMP-2.

Cite this article as:

de Oliveira F. Cesar Augusto, Zissen Maurice, Mongon John and Mccammon Andrew J., Molecular Dynamics Simulations of Metalloproteinases Types 2 and 3 Reveal Differences in the Dynamic Behavior of the S1 Binding Pocket, Current Pharmaceutical Design 2007; 13 (34) . https://dx.doi.org/10.2174/138161207782794211