首页 | 本学科首页   官方微博 | 高级检索  
     


Synthesis and biological evaluation of analogues of butyrolactone I and molecular model of its interaction with CDK2
Authors:Braña Miguel F  García M Luisa  López Berta  de Pascual-Teresa Beatriz  Ramos Ana  Pozuelo Jose M  Domínguez M Teresa
Affiliation:Departamento de CC Químicas, Facultad de CC, Experimentales y de la Salud, Universidad San Pablo CEU, Urb. Montepríncipe, Boadilla del Monte, 28668 Madrid, Spain.
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.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号