Cheminformatics-Based Drug Design Approach for Identification of Inhibitors Targeting the Characteristic Residues of MMP-13 Hemopexin Domain

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Kothapalli R., KHAN M. A., Basappa B., Gopalsamy A., Chong Y. S., Annamalai L.

PLOS ONE, vol.5, no.8, 2010 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 5 Issue: 8
  • Publication Date: 2010
  • Doi Number: 10.1371/journal.pone.0012494
  • Journal Name: PLOS ONE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Bezmialem Vakıf University Affiliated: Yes


Background: MMP-13, a zinc dependent protease which catalyses the cleavage of type II collagen, is expressed in osteoarthritis (OA) and rheumatoid arthritis (RA) patients, but not in normal adult tissues. Therefore, the protease has been intensively studied as a target for the inhibition of progression of OA and RA. Recent reports suggest that selective inhibition of MMP-13 may be achieved by targeting the hemopexin (Hpx) domain of the protease, which is critical for substrate specificity. In this study, we applied a cheminformatics-based drug design approach for the identification and characterization of inhibitors targeting the amino acid residues characteristic to Hpx domain of MMP-13; these inhibitors may potentially be employed in the treatment of OA and RA.