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Sci. Pharm. 2012, 80(2), 265-282; doi:10.3797/scipharm.1112-21

A QSAR Study of Matrix Metalloproteinases Type 2 (MMP-2) Inhibitors with Cinnamoyl Pyrrolidine Derivatives

Theoretical Medicinal and Environmental Chemistry Laboratory (LQMAT), Department of Pharmacy, Western Paraná State University (Unioeste), 2069 Universitária St, 8519110, CascaveI, PR, Brazil
Received: 27 December 2011 / Accepted: 31 January 2012 / Published: 31 January 2012
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Abstract

A multivariate PLS-QSAR study with a data set of 31 cinnamoyl pyrrolidine derivatives described as type 2 matrix metalloproteinases (MMP-2) inhibitors is presented in this paper. The variable selection was performed with the Ordered Predictors Selection (OPS) algorithm. The PLS model presented six descriptors and three Latent Variables (LV) that cumulated 71.845% of variance. Leave-N-out (LNO) cross validation and y-randomization tests showed that the model presented robustness and no chance correlation, respectively. The descriptors indicated that MMP-2 inhibition depends mainly on the electronic properties of the compounds. The model obtained can be useful as a support tool in the design of new MMP-2 inhibitors.
Keywords: Matrix metalloproteinases; MMP2; Gelatinases; Cancer; QSAR; OPS Matrix metalloproteinases; MMP2; Gelatinases; Cancer; QSAR; OPS
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

MELO, E.B.D. A QSAR Study of Matrix Metalloproteinases Type 2 (MMP-2) Inhibitors with Cinnamoyl Pyrrolidine Derivatives. Sci. Pharm. 2012, 80, 265-282.

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