Structure-based rational design of novel hit compounds for pyruvate dehydrogenase multienzyme complex E1 components from Escherichia coli

Four novel hit compounds with high inhibitory activity against PDHc-E1 from Escherichia coli have been designed, synthesized and tested, the best one of these compounds exhibit an IC50 value of 6.88 μM, the binding model of this compound was obtained by molecular docking, as shown in Figure 2.