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Thiazolidinedione (TZD) is a novel peroxides proliferator activated receptor γ (PPARγ) agonist with many side effects. Herein, we developed a series of novel TZD analogues as partial agonists targeting PPARγ. The study of anti-hyperglycemic activity and anti-inflammatory activity enabled us to identify a novel compound, 4 g, which quickly recover the blood glucose of mice at the concentration of 100 mg/kg, and show similar anti-inflammatory activity to ibuprofen at the concentration of 20 mg/kg. The competitive binding assay confirmed direct binding of 4 g to the LBD of PPARγ with IC50 being 1790 nM, and dose-dependently increased the transcriptional activity of PPARγ. Besides, through computer-aided drug design software simulation docking, it was found that compound 4 g showed the best binding ability to target protein PPARγ. Furthermore, because of the introduction of benzene containing group at N3 position, the stability of H12 in the active pocket is reduced and the stability of H3 and β-fold is increased, showing the characteristics of some PPARγ agonists, based on the docking model analysis. Together, these results suggest that 4 g is a promising PPARγ agonist that deserves further investigation.

A series of novel 1,4-benzodioxane thiazolidinedione piperazine derivatives targeting FabH were designed and synthesized. The compounds exhibited better inhibitory activity against Gram-negative bacteria by computer-assisted screening, antibacterial activity test and E. coli FabH inhibitory activity test, wherein compound 6j exhibited the most significant inhibitory activity (MIC = 1.80 μΜ for P. aeruginosa, MIC = 1.56 μΜ for E. coli). Besides, compound 6j still showed the best E. coli FabH inhibitory activity (IC50 = 0.06 μΜ). Moreover, the antibacterial activities of all compounds were strongly correlated with the inhibitory ability of FabH, with a correlation coefficient of 0.954. Computational docking studies also showed that compound 6j has interacting with FabH key residues in the active site.

The joint of the donor and acceptor moieties allows a facile and effective strategy to develop novel organic conjugated materials. However, few pieces of work report the understanding of the donor-acceptor interactions at the molecular level. Herein, we developed three small molecules containing one acceptor motif with different amounts of the donor unit. By combining theoretical calculations and energy level characterization, the lowest unoccupied molecular orbital (LUMO) levels of the three molecules were proven to be almost identical. The molecular packing modes were evaluated from crystal structure prediction. Owing to the donor-acceptor interactions, the packing mode can be tuned from a 1D slipped stacking to a 2D brick layer. The 2D molecular packing and charge transport channel endowed the materials a higher electron mobility of 3.29 cm2 V-1 s-1 in the single-crystal field-effect transistors after such modulation.

The detailed relationship between film morphology and the performance of solution processed n-type organic thermoelectric (TE) devices is investigated. It is interesting to find that the better ordered molecular packing of n-type polymer can be achieved by adding a small fraction of dopant molecules, which is not observed before. The better ordered structure will be favorable for the charge carrier mobility. Meanwhile, dopant molecules improve free carrier concentration via doping reaction. As a result, a significantly enhanced electrical conductivity (12 S cm(-1)) and power factor (25.5 μW m(-1) K(-2)) of TE devices are obtained. Furthermore, the phase separation of conjugated polymer/dopants is observed for the first time with resonant soft X-ray scattering. Our results indicate that the miscibility of conjugated polymers and dopants plays an important role on controlling the morphology and doping efficiency of TE devices.

Recent progress in the development of small molecular skeleton-derived polo-like kinase (PLK1) catalytic domain (KD) inhibitors has led to the synthesis of multiple ligands with high binding affinity. However, few systematic analyses have been conducted to identify key PLK1-PBD domain and characterize their interactions with potent PLK1 inhibitors. Therefore, we designed a series of PLK1-PBD inhibitors with an in silico scaffold modification strategy. A docking simulation combined with a primary screen in vitro were performed to filter for the lead compound, which was then substituted, synthesized and evaluated by a variety of bioassays. The biological profile of 4v suggests that this compound may be developed as a potential anticancer agent.

A series of vanillin derivatives have been designed and synthesized and their biological activities were also evaluated as potential inhibitors of FtsZ. These compounds were assayed for antibacterial activity against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, and Staphylococcus aureus. Compounds with potent antibacterial activities were tested for their FtsZ inhibitory activity. Compound 4u showed the most potent antibacterial activity with MIC of 0.28 μg/mL against E. coli strains and exhibited the most potent FtsZ inhibitory activity with polymerization IC50 of 2.1 μM. Docking simulation was performed to position compound 4u into the FtsZ active site to determine the probable binding conformation.

p- or n-Dopants have played significant roles in the improvement of organic electronic devices through the controllable doping of organic semiconductors. However, there has been little study of air-stable n-dopants under ambient conditions with strong doping capability due to the low electron affinities of organic semiconductors. Herein, a 1,4-dihydropyridine-based derivative is designed and facilely synthesized as an efficient n-dopant. The doping process is systematically investigated by UV–vis–NIR spectroscopy in solution and ultraviolet photoelectron spectroscopy in the solid state. Excellent conductivities are obtained for a variety of doped n-type semiconductors via a simple solution process without further treatment, suggesting a broad class of 1,4-dihydropyridine derivatives could be used as n-dopants in future organic electronic devices.