This is the first time that we reported about dual target inhibitors of KU86 and XRCC4. XRCC4 was well known as the downstream of KU86-DNA complex. They both play an important role in the DNA double-strain breaks (DSBs) repair system subpathway, non-homologous end joining (NHEJ).In this study, The protocol of docking analysis was applied to find the specific compounds, which had highest affinities to KU86 and XRCC4, from our database. The docking results were analyzed by cross validation. From the results above, myricetin and xanthone series had quietly the same core structure. The different shapes of binding sites from the two proteins might be the major factor to different affinities from these three potent dual-target inhibitors. Our work provides a new strategy for developing dual-target anticancer drug, and may contribute to clinical anticancer drug discovery and application.
IEEE/ACM Transactions on Computational Biology and Bioinformatics