Structure-based virtual screening and molecular dynamics of potential inhibitors targeting sodium-bile acid co-transporter of carcinogenic liver fluke Clonorchis sinensis
Fig 6
Docked poses of large compounds with OF-CsSBAT and IF-CsSBAT.
The binding modes of compounds were obtained from the AutoDock Vina v1.1.2 [55]. Left (A, C, E, G, and I) and right (B, D, F, H, and J) panels represent OF-CsSBAT and IF-CsSBAT, respectively. The schematic interactions of CsSBAT with 45375808 (A and B), 9806452 (C and D), 441243 (E and F), 4701 (G and H), and 92727 (I and J) were generated using LigPlot+ v1.4.3 [59]. The compound and residues with hydrophobic interactions are visualized with 2D diagrams. The residues contributing to hydrogen bonds are colored green. Hydrogen bond is indicated as a broken line with length (Å). Amino acid residues involved in the hydrophobic interactions are marked with red spoked arcs. Black arrow indicates compound movement.