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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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【西医学检验论文】 作者：马国光，郭坤元，尚振川【关键词】 计算机辅助药物设计Computerassisted primary design of lead compounds of CDK6 inhibitors and determination of their bioactivity
【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.
【Keywords】 CADD;
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