Am. Chem. Soc.2015, 137, 2695-2703). The achieved accuracy fits within the requirements for computations to generate effective guidance for experimental work in drug lead optimization, and the needed wall time is short enough for practical application. Our verified protocol provides a practical solution for routine AFE calculations in real drug design projects. Copyright © 2020 American Chemical Society.Anethol trithione (ATT) has a wide range of physiological activities, but its use is limited due to its poor water solubility. To improve the solubility of ATT, we synthesized and characterized a novel phosphate prodrug (ATXP) relying on the availability of the hydroxy group in 5-(4-hydroxyphenyl)-3H-1,2-dithiole3-thione (ATX), which was transformed from ATT rapidly and extensively in vivo. Our results showed that ATXP significantly improved drug solubility. ATXP was rapidly converted to ATX and reached a maximum plasma concentration with a T max of approximately 5 min after intravenous (iv) administration. Furthermore, after the oral administration of ATXP, the C max was 3326.30 ± 566.50 ng/mL, which was approximately 5-fold greater than that of the parent drug form, indicating that ATXP has greater absorption than that of ATT. Additionally, the oral phosphate prodrug ATXP increased the ATX in the area under the plasma concentration vs time curves (AUC0-t = 3927.40 ± 321.50 and AUC0-∞ = 4579.0 ± 756.30), making its use in practical applications more meaningful. Finally, compared to the vehicle, ATXP was confirmed to maintain the bioactivity of the parent drug for a significant reduction in infarct volume 24 h after reperfusion. Based on these findings, the phosphate prodrug ATXP is a potentially useful water-soluble prodrug with improved pharmacokinetic properties. Copyright © 2020 American Chemical Society.We apply recurrent neural networks (RNNs) to predict the time evolution of the concentration profile of multiple species resulting from a set of interconnected chemical reactions. As a proof of concept of our approach, RNNs were trained on a synthetic dataset generated by solving the kinetic equations of a system of aqueous inorganic iodine reactions that can follow after nuclear reactor accidents. We examine the minimum dataset necessary to obtain accurate predictions and explore the ability of RNNs to interpolate and extrapolate when exposed to previously unseen data. We also investigate the limits of our RNN by evaluating the robustness of the training initialization on our dataset. Copyright © 2020 American Chemical Society.This study aimed to reveal the flow and distribution lows of chemical oxygen demand (COD) and nitrate-nitrogen under different main anoxic stage oxidation-reduction potential (ORPan) conditions based on the analysis of material balance in each reaction stage of the modified university of cape town (MUCT) process, combined with the biochemical reaction principles of activated sludge. The rule of the carbon source saving effect was also clarified. The study adopted the programmable logic controller automatic control system and the feedback control structure using the inner circulation flow of nitrate as the controlled variable. The ORPan setting values of control parameters were -140, -125, -110, -95, -70, and -60 mV, respectively. The results showed that when the ORPan setting value was -95 mV, COD distribution ratios of phosphorus-accumulating bacteria reached the highest in the anaerobic stage and preanoxic stage, with the values of 51.74 and 7.70%, respectively. The COD was distributed between heterotrophic 2020 American Chemical Society.We report a facile and effective luminescence method for the determination of the WO4 2- ion in aqueous medium at initial pH = 6.3. This is achieved using 3,5-dihydroxybenzoic acid-capped CaF2Tb3+ (5%) nanocrystals (NCs) as a luminescent probe. This is accomplished based on the energy transfer luminescence from the WO4 2- ion to the Tb3+ ion in small-size CaF2Tb3+ NCs. Hydroxyl groups on the surface ligand helps in binding the tungstate ion to the surface of the NCs. With the gradual addition of the WO4 2- ion, the intensity of the Tb3+ excitation and emission spectra significantly increased. The linear range of the detection was from 1 to 10 μM for the WO4 2- ion (R 2 = 0.99). https://www.selleckchem.com/products/vx-661.html The calculated detection limit was 0.4 μM (by applying the 3σ/K criterion). Copyright © 2020 American Chemical Society.Cisplatin is a highly toxic material used clinically as a potent chemotherapeutic. While effective against some cancers, toxicity limits widespread use and low solubility confounds delivery. To formulate a better tolerated and more water-soluble form of cisplatin, we designed a rapid expansion of supercritical solutions (RESS) technique with supercritical carbon dioxide (sc-CO2) to collect nanoclusters of cisplatin embedded in dry ice, in a dual-stage collection vessel cooled to liquid nitrogen temperature. These nanoclusters were solubilized in deionized water and further concentrated (up to 51.3 mM) by a Rotovap process, yielding stable cisplatin solutions with solubility up to 15 × (w/w) greater than that of normal cisplatin. Extensive material characterizations of the solutions were carried out to determine any chemical and/or structural changes of the RESS-processed cisplatin. In vitro cytotoxicity studies of these aqueous solutions showed increased cell viability and early apoptosis compared to equivalent concentrations of standard cisplatin solutions. In vivo studies using zebrafish embryos revealed that standard cisplatin solutions were acutely toxic and caused death of rapidly proliferating cells compared to RESS-processed cisplatin, which were better tolerated with reduced general cell death. Increased water solubility and matched chemical identity of RESS-processed aqueous cisplatin solutions indicate the potential to open up novel drug-delivery routes, which is beneficial for new pharmaceutical design and development. Copyright © 2020 American Chemical Society.A hydrothermal (HT) coating was applied to the biomedical Mg-Zn-Ca alloy surface by microarc oxidation (MAO) and heat treatment. Then, the corrosion resistance and biocompatibility of the coated alloy was evaluated in vitro and in vivo. The corrosion rate (CR) of HT-coated implants was significantly lower in experiment. In addition, this CR increased over time in vivo but was stable, albeit higher, in vitro. The proliferation, adhesion, and live activity of bone marrow stem cells (BMSCs) were significantly greater on the surface of the HT-coated Mg alloy in vitro. Serum Mg2+ was always within the normal range in rabbits with implants, although Ca2+ was higher than normal for both uncoated and coated scaffolds. There were no significant pathological effects on the main organs of alloy-implanted rabbits compared with healthy animals. Thus, the HT coating significantly improved the corrosion resistance and biocompatibility of the Mg-Zn-Ca alloy. Copyright © 2020 American Chemical Society.