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
计算机辅助药物设计,,计算机辅助药物设计;,CDK6抑制剂;,IC50,0引言,1材料和方法,2结果,3讨论,【参考文献】
Computerassisted primary design of lead compounds of CDK6 inhibitors and determination of their bioactivityMA GuoGuang, GUO KunYuan, SHANG ZhenChuan
Department of Hematology, Zhujiang Hospital, Southern Medical University, Guangzhou 510018, China, Department of Hematology, Chengdu General Hospital, Chengdu Military Area Command, Chengdu 610083, China
【Abstract】 AIM: To primarily design the lead compounds of CDK16 inhibitors based on CDK6 structure and to test their bioactivity. METHODS: Using LigBuilderv1.2 [a kind of computerassisted drug design (CADD) program], we tried to design new lead compunds 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 compounds for further drug filtering, and 3 of 8 compunds we synthesized successfully had a bioactivity between 220 and 310 μmol/L. CONCLUSION: The new compunds have some inhibitory activity and the efficiency of finding lead compounds can be improved with the help of CADD. ......
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