In silico scaffold evaluation and solid phase approach to identify new gelatinase inhibitors

Bioorg Med Chem. 2012 Apr 1;20(7):2323-37. doi: 10.1016/j.bmc.2012.02.010. Epub 2012 Feb 13.

Abstract

Among matrix metalloproteinases (MMPs), gelatinases MMP-2 (gelatinase A) and MMP-9 (gelatinase B) play a key role in a number of physiological processes such as tissue repair and fibrosis. Many evidences point out their involvement in a series of pathological events, such as arthritis, multiple sclerosis, cardiovascular diseases, inflammatory processes and tumor progression by degradation of the extracellular matrix. To date, the identification of non-specific MMP inhibitors has made difficult the selective targeting of gelatinases. In this work we report the identification, design and synthesis of new gelatinase inhibitors with appropriate drug-like properties and good profile in terms of affinity and selectivity. By a detailed in silico protocol and innovative and versatile solid phase approaches, a series of 4-thiazolydinyl-N-hydroxycarboxyamide derivatives were identified. In particular, compounds 9a and 10a showed a potent inhibitory activity against gelatinase B and good selectivity over the other MMP considered in this study. The identified compounds could represent novel potential candidates as therapeutic agents.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amides / chemical synthesis
  • Amides / chemistry
  • Binding Sites
  • Databases, Factual
  • Gelatinases / antagonists & inhibitors*
  • Gelatinases / metabolism
  • Matrix Metalloproteinase 2 / chemistry
  • Matrix Metalloproteinase 2 / metabolism
  • Molecular Dynamics Simulation
  • Protease Inhibitors / chemical synthesis
  • Protease Inhibitors / chemistry*
  • Protein Structure, Tertiary
  • Solid-Phase Synthesis Techniques
  • Thiazolidines / chemical synthesis*
  • Thiazolidines / chemistry

Substances

  • 4-thiazolydinyl-N-hydroxycarboxyamide
  • Amides
  • Protease Inhibitors
  • Thiazolidines
  • Gelatinases
  • Matrix Metalloproteinase 2