Figure 2.

Molecular docking analysis of XN to the activity cavity of MD-2.

Notes: (A) XN overlapped with LPS in the binding site of MD-2 together with TLR4. TLR4 (cyan), MD-2 (wheat), LPS (green sticks), XN (blue spheres). (B) Overlapped region of XN (blue sticks) and LPS (green sticks). (C) Molecular docking analysis of three-dimensional binding pose between XN and MD-2. MD-2 (wheat cartoon), XN (cyan sticks), hydrogen bonds (black dotted lines).

Abbreviations: LPS, lipopolysaccharide; MD-2, myeloid differentiation protein 2; TLR4, toll-like receptor 4; XN, xanthohumol.