Multilayer 3D Chiral Folding Polymers and Their Asymmetric Catalytic Assembly.

A novel class of polymers and oligomers of chiral folding chirality has been designed and synthesized, showing structurally compacted triple-column/multiple-layer frameworks. Both uniformed and differentiated aromatic chromophoric units were successfully constructed between naphthyl piers of this framework. Screening monomers, catalysts, and catalytic systems led to the success of asymmetric catalytic Suzuki-Miyaura polycouplings. Enantio- and diastereochemistry were unambiguously determined by X-ray structural analysis and concurrently by comparison with a similar asymmetric induction by the same catalyst in the asymmetric synthesis of a chiral three-layered product. The resulting chiral polymers exhibit intense fluorescence activity in a solid form and solution under specific wavelength irradiation.

Asymmetric Catalytic Assembly of Triple-Columned and Multilayered Chiral Folding Polymers Showing Aggregation-Induced Emission (AIE).

Invited for the cover of this issue are Guigen Li's groups at Texas Tech University and Nanjing University. The cover artwork shows that chirality patterns exist from universal to molecular levels showing light emission properties. Read the full story of multilayer 3D chirality and its asymmetric catalytic synthesis at 10.1002/chem.202104102.

Asymmetric Catalytic Assembly of Triple-Columned and Multilayered Chiral Folding Polymers Showing Aggregation-Induced Emission (AIE).

Unprecedented chiral multilayer folding 3D polymers have been assembled and regulated by uniform and differentiated aromatic chromophore units between naphthyl piers. Screening catalysts, catalytic systems and monomers were proven to be crucial for asymmetric catalytic Suzuki-Miyaura polycouplings for this assembly. X-ray crystallography of the corresponding dimers and trimers revealed the absolute configuration and the intermolecular packing pattern. Up to 61 960 Mw /41 900 Mn and m/z 4317 for polymers and oligomers, as confirmed by gel permeation chromatography (GPC) and MALDI-TOF MS, indicated that these frameworks were composed of multiple stacked layers. The resulting multiple π-assemblies exhibited remarkable optical properties in aggregated states (photoluminescence in solids and aggregation-induced emission in solutions), as well as reversible redox properties in electrochemical performance.

Development of efficient docking strategies and structure-activity relationship study of the c-Met type II inhibitors.

c-Met is a transmembrane receptor tyrosine kinase and an important therapeutic target for anticancer drugs. In the present study, we systematically investigated the influence of a range of parameters on the correlation between experimental and calculated binding free energies of type II c-Met inhibitors. We especially focused on evaluating the impact of different force fields, binding energy calculation methods, docking protocols, conformation sampling strategies, and conformations of the binding site captured in several crystallographic structures. Our results suggest that the force fields, the protein flexibility, and the selected conformation of the binding site substantially influence the correlation coefficient, while the sampling strategies and ensemble docking only mildly affect the prediction accuracy. Structure-activity relationship study suggests that the structural determinants to the high binding affinity of the type II inhibitors originate from its overall linear shape, hydrophobicity, and two conserved hydrogen bonds. Results from this study will form the basis for establishing an efficient computational docking approach for c-Met type II inhibitors design.