Figure 4.

Molecular modeling of the binding of Y₆ and EGCG to ABCB1 homology. (A) A two-dimensional ligand-receptor interaction diagram with important interactions observed in the docked complex of Y₆ with human ABCB1 is shown. The residues within 4 Å are shown as colored bubbles, cyan indicates polar, and green indicates hydrophobic residues. Hydrogen bonds are depicted by purple arrows, while π-stacking aromatic interactions are indicated with green lines. (B) A portion of the transmembrane region of the homology modeled human ABCB1 is shown in a ribbon presentation. Selected residues are depicted as tubes with the CPK coloring except carbon atoms are represented in blue, whereas the ligand is shown with the same color scheme as above except carbon atoms are represented in purple. (C) Two-dimensional ligand–receptor interaction diagram with important interactions observed in the docked complex of EGCG–ABCB1. (D) The docked conformation of EGCG. Color scheme is the same as panel (B) except carbon atoms of EGCG are presented in purple.