首页 | 本学科首页   官方微博 | 高级检索  
     


Discovery of novel Cdc25 phosphatase inhibitors with micromolar activity based on the structure-based virtual screening
Authors:Park Hwangseo  Bahn Young Jae  Jung Suk-Kyeong  Jeong Dae Gwin  Lee Sang-Hyeup  Seo Il  Yoon Tae-Sung  Kim Seung Jun  Ryu Seong Eon
Affiliation:Department of Bioscience and Biotechnology, Sejong University, 98 Kunja-Dong, Kwangjin-Ku, Seoul 143-747, Korea. hspark@sejong.ac.kr
Abstract:Cdc25 phosphatases have been considered as attractive drug targets for anticancer therapy because of the correlation of their overexpression with a wide variety of cancers. We have been able to identify five novel Cdc25 phosphatase inhibitors with micromolar activity by means of a computer-aided drug design protocol involving the homology modeling of Cdc25A and the virtual screening with the automated AutoDock program implementing the effects of ligand solvation in the scoring function. Because the newly discovered inhibitors are structurally diverse and reveal a significant potency with IC 50 values lower than 10 microM, they can be considered for further development by structure-activity relationship studies or de novo design methods. The differences in binding modes of the identified inhibitors in the active sites of Cdc25A and B are discussed in detail.
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