Notes

Using technologies to informative needs within medical procedures.
Fosmidomycin inhibits IspC (1-deoxy-d-xylulose 5-phosphate reductoisomerase), the first committed enzyme in the methylerythritol phosphate (MEP) pathway of isoprenoid biosynthesis. The MEP pathway of isoprenoid biosynthesis is essential to the causative agent of the plague, Yersinia pestis, and is entirely distinct from the corresponding mammalian pathway. To further drug development, we established structure-activity relationships of fosmidomycin analogues by assessing a suite of 17 α-phenyl-substituted reverse derivatives of fosmidomycin against Y. pestis IspC. Several of these compounds showed increased potency over fosmidomycin with IC50 values in the nanomolar range. Additionally, we performed antimicrobial susceptibility testing with Y. pestis A1122 (YpA1122). The bacteria were susceptible to several compounds with minimal inhibitory concentration (MIC) values ranging from 128 to 512 μg/mL; a correlation between the IC50 and MIC values was observed. Copyright © 2020 American Chemical Society.The structure of a protein complex needs to be controlled appropriately to maximize its functions. Herein, we report the linear polymerization of bacterial alkaline phosphatase (BAP) through the site-specific cross-linking reaction catalyzed by Trametes sp. laccase (TL). We introduced a peptide loop containing a tyrosine (Y-Loop) to BAP, and the Y-Looped BAP was treated with TL. The Y-Looped BAP formed linear polymers, whereas BAP fused with a C-terminal peptide containing a tyrosine (Y-tag) showed an irregular shape after TL treatment. The sterically confined structure of the Y-Loop could be responsible for the formation of linear BAP polymers. TL-catalyzed copolymerization of Y-Looped BAP and a Y-tagged chimeric antibody-binding protein, pG2pA-Y, resulted in the formation of linear bifunctional protein copolymers that could be employed as protein probes in an enzyme-linked immunosorbent assay (ELISA). Copolymers comprising Y-Looped BAP and pG2pA-Y at a molar ratio of 1001 exhibited the highest signal in the ELISA with 26- and 20-fold higher than a genetically fused chimeric protein, BAP-pG2pA-Y, and its polymeric form, respectively. This result revealed that the morphology of the copolymers was the most critical feature to improve the functionality of the protein polymers as detection probes, not only for immunoassays but also for other diagnostic applications. Copyright © 2020 American Chemical Society.In this work, we present graph-convolutional neural networks for the prediction of binding constants of protein-ligand complexes. We derived the model using multi task learning, where the target variables are the dissociation constant (K d), inhibition constant (K i), and half maximal inhibitory concentration (IC50). Being rigorously trained on the PDBbind dataset, the model achieves the Pearson correlation coefficient of 0.87 and the RMSE value of 1.05 in pK units, outperforming recently developed 3D convolutional neural network model K deep. Tacrolimus Copyright © 2020 American Chemical Society.Both theory and experiment show that sp2 carbon nanomaterials doped with N have great potential as high-efficiency catalysts for oxygen reduction reactions (ORR). At present, there are theoretical studies that believe that C-sites with positive charge or high-spin density values have higher adsorption capacity, but there are always some counter examples, such as the N-doped graphene nanoribbons with edge defects (ND-GNR) of this paper. In this study, the ORR mechanism of ND-GNR was studied by density functional theory (DFT) calculation, and then the carbon ring resonance energy was analyzed from the perspective of chemical graph theory to elucidate the cause and distribution of active sites in ND-GNR. Finally, it was found that the overpotential of the model can be adjusted by changing the width of the model or dopant atoms while still ensuring proper adsorption energy (between 0.5 and 2.0 eV). The minimum overpotential for these models is approximately 0.36 V. These findings could serve as guidelines for the construction of efficient ORR carbon nanomaterial catalysts. Copyright © 2020 American Chemical Society.High-refractive-index (high-n) polymers with a high optical transparency and low birefringence (Δn) have been desired in progressive optoelectronic devices. However, the trade-off between high-n and low-Δn remains a challenge at present. Here, the development of a novel array of high-n, high-sulfur-containing, highly transparent, colorless poly(phenylene sulfide) (PPS) polymers bearing triazine units in the main chains is reported. Six new triazine monomers T1-T6 with various pendant groups via different linkers (-O- and -NH-) could be prepared for developing PPSs with high-n and low Δn values. These PPSs (P1-P6) were obtained by the polycondensation of T1-T6 with commercial aromatic dithiol, 4,4'-thiobisbenzenethiol, respectively, which showed very high-n values (n av 1.6902-1.7169 at 633 nm), high optical transparency (T % > 90% @ 400 nm), and low birefringence (Δn = 0.0015-0.0042). All the PPSs displayed high n ∞ values (1.6340-1.6654), providing valuable information for the development of high-n triazine-based PPS materials for application not only in the visible region but also in the near-infrared region. Copyright © 2020 American Chemical Society.Zirconia has become an excellent choice of dental implants because of its excellent mechanical strength, aesthetic, and biocompatibility. Although some studies have shown ultraviolet (UV) irradiation is effective to photofunctionalize dental zirconia that can improve osteoblastic function, the scattered information has not identified the most effective exposure time and wavelength of UV. Herein, this study has investigated the effects of UV irradiation on zirconia after UV-A (365 nm) or UV-C (243 nm) photofunctionalization for different times (15 min, 3 and 24 h). After irradiation, the zirconia surface was analyzed by color spectrophotometry, scanned electron microscopy (SEM), energy-dispersive X-ray spectrometry, water contact angle (WCA) with goniometer, and X-ray diffraction. Osteoblastic (MC3T3-E1) cells were cultured on zirconia discs and evaluated with a CCK-8 test kit for cell proliferation (3 h and 1 day) and with alkaline phosphatase (ALP) activity (14 days). Significant color change (ΔE) was observed by irradiating with UV-C for 15 min (1.
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