Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking
Fig 6
Superposition of the starting structure (in cyan) and the final snapshot (in orange) in the MD trajectory of Compounds C8 (A) and C9 (B) in the orthosteric binding area of A1AR. Superposition of the starting structure (in green) and the final snapshot (in orange) in the MD trajectory of Compounds C8 (C) and C9 (D) against A2AAR. The protein is shown as a gray cartoon, the ligands are shown as sticks, and the residues in the binding pocket of A1 and A2A AR are represented as lines. The hydrogen bonds and π-π stacking between the ligands and ARs are represented by dashed lines.