Synthesis and biological evaluation of analogues of butyrolactone I and molecular model of its interaction with CDK2
Organic & Biomolecular Chemistry2004Vol. 2(13), pp. 1864–1871
Citations Over TimeTop 25% of 2004 papers
Miguel F. Braña, Marina García, Berta López, Beatriz de Pascual‐Teresa, Ana Ramos, José Manuel Pozuelo, M. Teresa Domínguez
Abstract
A series of analogues of butyrolactone I, a natural product isolated from Aspergillus terreus that selectively inhibits the CDK2 and CDK1 kinases and that has been found to exhibit an interesting antiproliferative activity, have been synthesized. Its antitumor activity has been tested. Molecular models of the complex between butyrolactone I and the CDK2 active site have been built using a combination of conformational search and automated docking techniques. The stability of the resulting complexes has been assessed by molecular dynamics simulations and the experimental results obtained for the synthesized analogues are rationalized based on the molecular models.
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