计算机辅助药物设计;IC50;细胞周期素依赖性蛋白激酶

计算机辅助CDK6抑制剂先导化合物初步设计及化合物活性的测定

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计算机辅助药物设计;IC50;细胞周期素依赖性蛋白激酶,,计算机辅助药物设计;IC50;细胞周期素依赖性蛋白激酶,1材料和方法,2结

     MA GuoGuang1, GUO KunYuan1, SHANG ZhenChuan2

    1Department of Hematology, Zhujiang Hospital, Southern Medical University, Guangzhou 510252, China, 2Department of Hematology，Chengdu General Hospital, Chengdu Military Area Command, Chengdu 610083, China

    【Abstract】 AIM: To primarily design new CDK6 inhibitor compound based on CDK6 structure and to test their bioactivity. METHODS: Using LigBuilderv1.2 [a kind of computerassisted drug design (CADD) program], we tried to design new lead compounds of CDK6 inhibitors by method of de novo design and according to Lipinski rule, and test their IC50 by MTT assay. RESULTS: We got the structures of 50 new chemical compounds as the lead compound for further drug filtering, and 3 of 8 compounds we synthesized successfully had a bioactivity between 220 and 310 μmol/L. CONCLUSION: The new compounds have some inhibitory activity and the efficiency of finding lead compounds can be improved with the help of CADD.

    【Keywords】 CADD;IC50;CDK6

    【摘要】目的: 初步设计CDK6抑制剂先导化合物并测定化合物活性. 方法: 利用计算机辅助药物设计(CADD)程序LigBuilderv1.2 ......

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