Figure 3
From: Identification of small molecule inhibitors of Interleukin-18
Virtual Docking of Identified Compounds. Autodock docking poses of compounds (A) NSC201631, (B) NSC80734, and (C) NSC61610. The docked conformation with the most favorable binding free energy and the most populated cluster was selected as the best result. Previously identified binding sites on hIL-18 colored as site A (red), site B (orange), and site C (cyan) with the remaining surface of hIL-18 is colored in grey. Each individual compound is colored in yellow and shown using a stick figure. Zoomed inserts for each figure illustrate the predicted interactions of the compound with hIL-18 residues. For clarity, non-interacting residue sidechains have been omitted. Compound NSC201631 docked with a predicted potential of 8 hydrogen bonds and 25 hydrophobic interactions; NSC80734 docked with a predicted potential of 8 hydrogen bonds and 24 hydrophobic interactions; NSC61610 docked with a predicted potential of 10 hydrogen bonds and 26 hydrophobic interactions.
