计算机辅助选择性CDC25B抑制剂的设计  

Computer aided design of selective CDC25B inhibitors

作　　者：张裕泽 李昱[1] 李红莲[1] 王润玲[1] 马英[1] ZHANG Yu-ze LI Yu LI Hong-lian WANG Run-ling MA Ying(School of Pharmacy, Tianjin Medical University, Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, Tianjin, 300070, Chin)

机构地区：[1]天津医科大学药学院天津市临床药物关键技术重点实验室,天津300070

出　　处：《天津医科大学学报》2017年第4期310-313,共4页Journal of Tianjin Medical University

基　　金：天津市自然科学基金重点项目基金资助(16JCZDJC32500)

摘　　要：目的:设计出针对CDC25B的抑制剂,证明其理论活性。方法:以CDC25B为靶点,利用计算机辅助药物设计的方法设计出抑制剂,应用分子对接证明其理论活性。结果:设计出了一个全新的化合物,运用理论证明其抑制活性高于已有化合物4f。结论:进一步探索了CDC25B抑制剂在治疗癌症中的前景,为CDC25B抑制剂的结构改造及活性测定奠定基础。Objective： To design a CDC25B inhibitor and prove its theoretical activity. Methods： CDC25B was used as the target, and the inhibitors were designed by computer aided drug design. Its theoretical activity was measured by molecular docking. Results： A new compound was designed and its inhibitory activity was higher than that of 4f. Conclusion： The prospect of CDC25B inhibitors in the treatment of cancer has been further explored, which lays the foundation for the structure modification and activity assay of CDC25B inhibitors.

关 键 词：计算机辅助药物设计 选择性CDC25B抑制剂 癌症 

分 类 号：R914.2[医药卫生—药物化学]