Inhibition of MMP-1 and MMP-13 with phosphinic acids that exploit binding in the S2 pocket

Bioorg Med Chem Lett. 1999 Jan 18;9(2):127-32. doi: 10.1016/s0960-894x(98)00729-x.

Abstract

Through the use of empirical and computational methods, phosphinate-based inhibitors of MMP-1 and MMP-13 that bind into the S2 pocket of these enzymes were designed. The synthesis and testing of 2 suggested that binding was occurring as hypothesized. Structure determination of a co-crystal of 2 bound to the catalytic domain of MMP-1 confirmed the binding mode. Substituents binding into S2, S1', S2' and S3', were optimized yielding compounds with low double-digit nM IC50's against these enzymes.

MeSH terms

  • Binding Sites
  • Collagenases / pharmacokinetics
  • Computer Simulation
  • Crystallography, X-Ray
  • Drug Design
  • Inhibitory Concentration 50
  • Matrix Metalloproteinase 1
  • Matrix Metalloproteinase 13
  • Matrix Metalloproteinase Inhibitors*
  • Models, Molecular
  • Phosphinic Acids / pharmacology*

Substances

  • Matrix Metalloproteinase Inhibitors
  • Phosphinic Acids
  • Collagenases
  • Matrix Metalloproteinase 13
  • Matrix Metalloproteinase 1