Computerª²assisted primary design of lead compounds of CDK6 inhibitors and determination of their bioactivity

    MA Guoª²Guang, GUO Kunª²Yuan, SHANG Zhenª²Chuan

    Department of Hematology, Zhujiang Hospital, Southern Medical University, Guangzhou 510018, China, Department of Hemaª²tology, Chengdu General Hospital, Chengdu Military Area Command, Chengdu 610083, China

    ¡¾Abstract¡¿ 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 computerª²assisted 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 ¦Ìmol/L. CONCLUSION: The new compunds have some inhibitory activity and the efficiency of finding lead compounds can be improved with the help of CADD. ......