FIGURE 2. A small molecular compound targeting UHRF1 protein was
identified using network pharmacology together with molecule docking. aHeatmap shows the binding energy of the docking of 75 small molecules on
5 domains of UHRF1 using autodock vina. After performing the
hierarchical clustering analysis using the pheatmap R package, 2 small
molecules were identified to bind UHRF1 protein based on the lowest
comprehensive in vivo binding energy. b-c Chemical
structure of L7G or DSG. d-e The structural complex of UHRF1
domain with small molecule based on the minimum binding energy using
molecular docking. The UBL domain with L7G (d ) and the TTD
domain with DSG (e ). f-g The potential binding pocket
at the interface of the UHRF1(UBL)-L7G complex (f ) and the
UHRF1(TTD)-DSG complex (g ) was predicted.