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O-GlcNAc transferase (OGT) is one of essential mammalian enzymes, which catalyze the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine (UDP-GlcNAc) to hydroxyl groups of serines and threonines (Ser/Thr) in proteins. Dysregulations of cellular O-GlcNAc have been implicated in diabetes, neurodegenerative disease, and cancer, which brings great interest in developing potent and specific small-molecular OGT inhibitors. In this work, we performed virtual screening on OGT catalytic site to identify potential inhibitors. 7134792 drug-like compounds from ZINC (a free database of commercially available compounds for virtual screening) and 4287550 compounds generated by FOG (fragment optimized growth program) were screened and the top 116 compounds ranked by docking score were analyzed. By comparing the screening results, we found FOG program can generate more compounds with better docking scores than ZINC. The top ZINC compounds ranked by docking score were grouped into two classes, which held the binding positions of UDP and GlcNAc of UDP-GlcNAc. Combined with individual fragments in binding pocket, de novo compounds were designed and proved to have better docking score. The screened and designed compounds may become a starting point for developing new drugs. [ABSTRACT FROM AUTHOR]

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Different functional polystyrenes were synthesized and the adsorptions of microcystin-LR onto those resins were monitored by quartz crystal microbalance-dissipation. Both adsorption pH and surface properties had a considerable effect on the adsorption amount, while adsorption temperature was less significant. Ammonium polystyrene would be a better candidate for microcystin-LR adsorption at neutral pH conditions. [ABSTRACT FROM AUTHOR]

We conducted experiments on specially designed microfluidic chips that generate droplets through a microfluidic flow-focusing approach. The fluid flow in the microfluidic channel produced a shear flow field at low Reynolds numbers. The droplets in the microfluidic system exhibited special droplet pattern formations similar to periodic crystal-like lattices because of the competition between shear forces and surface tension. By adjusting the flow rate ratio of the water (droplet phase) to oil (continuous phase) phases and changing the outlet channel widths, the droplets formed monolayer dispersion to double-layer formation to monolayer squeezing when the outlet channel widths were 250 or 300 μm. We also obtained droplets with monolayer dispersion, three-layer arrangements, double-layer squeezing, and monolayer squeezing when the outlet channel width was 350 μm. The outlet channel width was increased to 400 μm, and four-layer arrangements were observed. We also studied the translation of droplet formation, which resulted in a detailed strategy to control drop size and droplet pattern formation for emulsification in microfluidic devices. We expect that our strategy can provide theoretical guidance to synthesize dispersion or polydisperse colloid particles. [ABSTRACT FROM AUTHOR]

One important objective of molecular assembly research is to create highly complex functional chemical systems capable of responding, adapting, and evolving. Compared with living systems, the synthetic systems are still rather primitive and are far from realizing those features. Nature is by far the most important source of inspiration for designing and creating such systems. In this critical review, we summarize an alternative approach, inspired by catalysis, to examine and describe some molecular assembly processes. A new term, "catassembly," is suggested to refer to the increase in the rate and control of a molecular assembly process. This term combines the words "catalysis" and "assembly," and identifiably retains the Greek root "cat-" of catalysis. The corresponding verb is "catassemble" and the noun is "catassembler", referring to the "helper" species. Catassembly in molecular assembly is a concept that is analogous to catalysis in chemical synthesis. After using several examples to illustrate the characteristics of catassembly, we discuss future methodological and theoretical developments. We also emphasize the significance of the synergy between chemical synthesis and molecular assembly, especially for hierarchical assembly systems. Because most efforts in the field of molecular assembly have been devoted to the design and synthesis of molecular building blocks, we wish to stress the apparently missing yet critical link to complex chemical systems, i.e., the design and utilization of molecular catassemblers to facilitate the formation of functional molecular assemblies from building blocks with high efficiency and selectivity. This rational control and accelerated method will promote the systems chemistry approach, and may expand the spectrum of molecular assembly from basic science to applications. [ABSTRACT FROM AUTHOR]