In a–c, the protein (SjTGR) is shown as ribbons, the synthesized inhibitors are shown as orange sticks, and the residues that can interact with inhibitors are shown as green sticks. a Compound 6d forms a π-cation interaction (red dashed line) with Arg393 and hydrogen bonds (yellow dashed lines) with Ser117, Thr153 and Asp433. b Compound 7af forms a π-cation interaction with Arg393 and hydrogen bonds with Cys154, and Asp433. c Compound 9ab forms a π-cation interaction with Arg393, a π–π stacking interaction (blue dashed line) with Tyr296, and a hydrogen bond with Ser276. d Superposition of docking poses of compounds 6d (blue), 7af (purple), 9ab (green) in the binding pocket of SjTGR. SjTGR, Schistosoma japonicum thioredoxin glutathione reductase.