Systems Pharmacology and In Silico Docking Analysis Uncover Association of CA2, PPARG, RXRA, and VDR with the Mechanisms Underlying the Shi Zhen Tea Formula Effect on Eczema

Figure 7

Binding explorations of complex CA2-N8, PPARG-J5, PPARG-B2, RXRA-K1, and VDR-N3. (a) Predicted binding mode of CA2 (PDB: 2Q38) with lowest-energy docking ligand N8 in the active pocket. (b) Two-dimensional (2D) binding view of N8 with CA2. (c) Hydrophobic discrepancy of compound J5 with PPARG (PDB: 2PRG) in the active pocket. (d) 2D binding view of J5 with PPARG. (e) Hydrophobic discrepancy of compound B2 with PPARG in the active pocket. (f) 2D binding view of B2 with PPARG. (g) Predicted binding mode of RXRA with K1 in the active pocket (PDB: 1MVC). (h) 2D binding view of K1 with RXRA. (i) Hydrophobic discrepancy of compound N3 with VDR (PDB: 3A3Z) in the active pocket. (j) 2D binding view of N3 with VDR. Left panel: the carbon and oxygen of ligands are highlighted in green and red, respectively. The yellow, red, and blue binding residues stand for C, O, and N, respectively. Right panel: the green, pink, and purple stand for hydrogen binding, π-π stacking, andhydrophobic interaction between ligand and related residents, respectively.

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