Synthesis and Evaluation of 9- epi-Koshidacin B as Selective Inhibitor of Histone Deacetylase 1

J Nat Prod. 2024 Dec 27;87(12):2757-2767. doi: 10.1021/acs.jnatprod.4c00913. Epub 2024 Dec 10.

Abstract

A concise synthetic route to an epimer of the recently isolated biologically active cyclic tetrapeptide koshidacin B has been developed, which featured a late-stage functionalization of a macrocyclic scaffold through a cross metathesis reaction. The synthetic 9-epi-koshidacin B showed marginal differences in spectroscopic behavior with that of the natural product but exhibited conformational preferences similar to those reported for analogous substrate chlamydocin. Moreover, it exhibited a useful level of selective inhibition of biologically relevant enzyme histone deacetylase 1 with an IC50 value of 0.145 μM over two other isoforms. Docking studies indicate that the natural product as well as its 9-epimer binds very similarly to the active site of HDAC1 indicating little influence of the configuration of the C9-stereocenter.

MeSH terms

  • Histone Deacetylase 1* / antagonists & inhibitors
  • Histone Deacetylase Inhibitors* / chemical synthesis
  • Histone Deacetylase Inhibitors* / chemistry
  • Histone Deacetylase Inhibitors* / pharmacology
  • Humans
  • Molecular Docking Simulation
  • Molecular Structure
  • Peptides, Cyclic* / chemical synthesis
  • Peptides, Cyclic* / chemistry
  • Peptides, Cyclic* / pharmacology
  • Stereoisomerism

Substances

  • Histone Deacetylase Inhibitors
  • Histone Deacetylase 1
  • Peptides, Cyclic