Figure 1.

Ensemble docking of flupentixol binding to PI3Kα. (A) The structure of flupentixol. (B) The predicted conformation of flupentixol in complex with PI3Kα. PI3Kα is shown in molecular surface representation colored by atom type. Flupentixol is rendered as sticks colored by atom type. Intermolecular interacting atoms and residues are labeled. The cyan, purple and green dashed lines indicate hydrogen bonds, salt bridges and hydrophobic contacts, respectively. This figure was created by the web-based visualizer iview. (C) Flupentixol significantly inhibited PI3Kα kinase activity in a dose dependent manner (IC50: 127 ± 5.87 nM)