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. 2022 Sep 21;54(9):1563–1576. doi: 10.1038/s12276-022-00853-6

Fig. 1. Development of a potent PLD inhibitor based on computer-aided drug design and pharmacophore studies.

Fig. 1

a 3D structure-based pharmacophore model of VU0155069 in complex with PLD1 based on the X-ray crystal structure of PLD1 (PDB ID: 6OHR). The pharmacophore features were generated after the docking simulation of PLD1 with VU0155069. b Effect of various compounds selected in the virtual screening process on PLD activity in HCT 116 cells. c Synthetic compounds derived from B728 were tested for PLD activity. d Binding mode of A3373 or VU0155069 to PLD1. The binding mode of A3373 docked on PLD1 is shown as a stick model (green: hydrogen bond, pale pink: π-alkyl interaction, and carbon-halogen: cyan). The results are representative of at least three independent experiments and presented as the mean ± SD. **P < 0.01; ***P < 0.001; ****P < 0.0001, n.s. not significant.