Structural Modification and Activity in Vitro Study of Silybin Based on Computer-Aided Drug Design
Objective:To construct a pharmacophore model based on the marketed cyclin-dependent kinases 4/6(CDK4/6)inhibitors,and to modify the structure of the C-7 position of silybin in natural products.Methods:Computer-aided drug design technology is used to analyze the binding mode of key amino acids and small molecules in the active cavity of the target protein.Preliminary in vitro anti-tumor activity studies of the target compounds are carried out in human breast cancer cells(MCF-7)and hepatocellular carcinoma cells(HepG-2)using MTT method.Results:The activity of the synthesized products in vitro is higher than that of silybin,and compound I3 is well bound to protein,and the semi-inhibitory concentrations of MCF-7 and HepG-2 are 29.97 μmol/L and 20.66 μmol/L,respectively.Conclusion:The structural modification of silybin derivatives deserves further study.
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