| Summary: | Structural analysis of the high-mobility group protein B1 (HMGB1)-DNA complex and a docking simulation between
glycyrrhetinic acid (GA) and the HMGB1-DNA complex were performed with a software package the Molecular Operating
Environment (MOE). An HMGB1-DNA (PDB code: 2GZK) was selected for the 3D structure modeling of the HMGB1-DNA
complex. The Site Finder module of the MOE identified 16 possible ligand-binding sites in the modeled HMGB1-DNA complex.
The docking simulation revealed that GA possibly inhibits functions of HMGB1 interfering with Lys90, Arg91, Ser101, Tyr149, C230 and
C231 in the HMGB1-DNA complex. To the best of our knowledge, this is the first report of an HMGB1-DNA complex with GA, and
our data verify that the GA-HMGB1-DNA model can be utilized for application to target HMGB1 for the development of antitumor
drugs.
|
|---|