Fig. 1

Structure-based virtual screening against COX-2, mPGES-1 and CYP4A11 3D models. a Sequence alignment results between CYP4A11 and template CYP4B1. The amino acid residues were colored by the Clustal method in Geneious. The dark blue color indicates conserved residues and light blue color indicates a semi-consereved substitution. b The backbone root mean square deviation (RMSD) values of the CYP4A11 during the dynamic simulation. c Ramachandran plot of the CYP4A11 model showing the distribution of residues in favored (red), allowed (yellow) and outlier (white) regions. d A structural view of the interaction of isoliquiritigenin (ISL) with COX-2. ISL is shown as a yellow stick representation. Details on the binding site interactions are shown in the down panel. Non-polar hydrogen atoms are hidden for clarity. Potential intermolecular hydrogen bonds are shown as red dashed lines. e The structural view of the interaction of ISL with mPGES-1. f The structural view of the interaction of ISL with CYP4A11. Heme is drawn as a red line representation. g ISL treatment (20 μM) increases the thermal stability of COX-2, mPGES-1 and CYP4A11 in cell lysates as measured by the temperature-dependent cellular thermal shift assay (n = 3). h ISL treatment increases the thermal stability of COX-2, mPGES-1 and CYP4A11 in cell lysates as measured by the concentration-dependent cellular thermal shift assay at 52 °C (n = 3)