Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors

Laura Amador-Falcón, Daniela Rodríguez-Clavijo, Rosa Baldiris-Ávila, Verónica Valdiris-Ávila, Guillermo Salgado-Morán, Daniel Glossman-Mitnik, Ricardo Vivas-Reyes

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

Matrix metalloproteinase (MMPs) are a family of calcium-dependent zinc-containing endopeptidases which are responsible for the tissue remodeling and degradation of the extracellular matrix (ECM), including collagens, elastins, gelatin, matrix glycoproteins, and proteoglycan. In this study, by using molecular docking and 3D-QSAR analysis we get new insights into the relationship between experimental IC50 values and their descriptors obtained from CoMSIA and CoMFAprograms. Obtained information on molecular structural of a series of β-N-biaryl ether sulfonamide hydroxamates as potential MMP inhibitors, that can be used to understand the drug receptor interactions of these kind of molecules.

Idioma originalInglés
Páginas (desde-hasta)1212-1224
Número de páginas13
PublicaciónJournal of the Chinese Chemical Society
Volumen60
N.º10
DOI
EstadoPublicada - 2013

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    Amador-Falcón, L., Rodríguez-Clavijo, D., Baldiris-Ávila, R., Valdiris-Ávila, V., Salgado-Morán, G., Glossman-Mitnik, D., & Vivas-Reyes, R. (2013). Virtual screening: Using molecular docking and 3D-QSAR analysis of matrix metalloproteinase inhibitors. Journal of the Chinese Chemical Society, 60(10), 1212-1224. https://doi.org/10.1002/jccs.201200459