Phosphoryl Transfer Processes Promoted by a Trifunctional Calix[4]arene Inspired by DNA Topoisomerase I

J Org Chem. 2016 Oct 7;81(19):9012-9019. doi: 10.1021/acs.joc.6b01643. Epub 2016 Sep 14.

Abstract

The cone-calix[4]arene derivative (1H3)2+, decorated at the upper rim with two guanidinium units and a phenolic hydroxyl in an ABAH functionalization pattern, effectively promotes the cleavage of the DNA model compound bis(p-nitrophenyl) phosphate (BNPP) in 80% DMSO solution at pH values in the range 8.5-12.0. The pH dependence of the kinetics was found to be fully consistent with the results of the potentiometric titration of the triprotic acid (1H3)2+. At pH 9.5, the rate enhancement of p-nitrophenol liberation from BNPP relative to background hydrolysis is 6.5 × 104-fold at 1 mM concentration of the calix[4]arene derivative. Experimental data clearly point to the effective cooperation of the three active units and to the involvement of the phenolate moiety as a nucleophile in the phosphoryl transfer step. Subsequent liberation of a second equivalent of p-nitrophenol from the phosphorylated calixarene intermediate is conceivably promoted by the "built-in" guanidine/guanidinium catalytic dyad.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Calixarenes / chemistry*
  • Carbon-13 Magnetic Resonance Spectroscopy
  • DNA Topoisomerases, Type I / chemistry*
  • Humans
  • Hydrogen-Ion Concentration
  • Kinetics
  • Phenols / chemistry*
  • Phosphorus / chemistry*
  • Potentiometry
  • Proton Magnetic Resonance Spectroscopy
  • Spectrometry, Mass, Electrospray Ionization

Substances

  • Phenols
  • calix(4)arene
  • Calixarenes
  • Phosphorus
  • DNA Topoisomerases, Type I
  • TOP1 protein, human