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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)1212-1224
Number of pages13
JournalJournal of the Chinese Chemical Society
Volume60
Issue number10
DOIs
Publication statusPublished - 2013

Keywords

  • CoMFA
  • CoMSIA
  • Metalloproteinases
  • MMP inhibitors
  • β-N-biaryl ether sulfonamide hydroxamates

ASJC Scopus subject areas

  • Chemistry(all)

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