Linear and nonlinear QSAR study of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives as matrix metalloproteinase inhibitors

Bioorganic & Medicinal Chemistry
Michael FernándezAlain Tundidor-Camba

Abstract

The inhibitory activity (IC50) toward matrix metalloproteinases (MMP-1, MMP-2, MMP-3, MMP-9, and MMP-13) of N-hydroxy-2-[(phenylsulfonyl)amino]acetamide derivatives (HPSAAs) has been successfully modeled using 2D autocorrelation descriptors. The relevant molecular descriptors were selected by linear and nonlinear genetic algorithm (GA) feature selection using multiple linear regression (MLR) and Bayesian-regularized neural network (BRANN) approaches, respectively. The quality of the models was evaluated by means of cross-validation experiments and the best results correspond to nonlinear ones (Q2>0.7 for all models). Despite the high correlation between the studied compound IC50 values, the 2D autocorrelation space brings different descriptors for each MMP inhibition. On the basis of these results, these models contain useful molecular information about the ligand specificity for MMP S'1, S1, and S'2 pockets.

References

Oct 1, 1995·Current Opinion in Cell Biology·H Birkedal-Hansen
Sep 18, 2002·Journal of Cell Science·Andrew H BakerGillian Murphy
Jun 1, 1950·Biometrika·P A P MORAN

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Citations

Oct 29, 2011·Journal of Pharmaceutical and Biomedical Analysis·Tatiana DurcekovaJozef Cizmarik
Jun 26, 2007·Bioorganic & Medicinal Chemistry·Michael Fernández, Julio Caballero
May 5, 2009·Journal of Computational Chemistry·Lili XiXiaojun Yao
Apr 18, 2018·Current Drug Discovery Technologies·Kirtee Baheti, Mayura Kale
Nov 14, 2007·Journal of Computational Chemistry·Humberto González-Díaz, Francisco J Prado-Prado
Oct 13, 2021·Future Medicinal Chemistry·Saptarshi SanyalTarun Jha

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