Search

Human dihydroorotate dehydrogenase (hDHODH) is a flavin mononucleotide‐dependent enzyme that can limit de novo pyrimidine synthesis, making it a therapeutic target for diseases such as autoimmune disorders and cancer. In this study, using the docking structures of complexes generated by AutoDock Vina, we integrate interaction features and ligand features, and employ support vector regression to develop a target‐specific scoring function for hDHODH (TSSF‐hDHODH). The Pearson correlation coefficient values of TSSF‐hDHODH in the cross‐validation and external validation are 0.86 and 0.74, respectively, both of which are far superior to those of classic scoring function AutoDock Vina and random forest (RF) based generic scoring function RF‐Score. TSSF‐hDHODH is further used for the virtual screening of potential inhibitors in the FDA‐Approved & Pharmacopeia Drug Library. In conjunction with the results from molecular dynamics simulations, crizotinib is identified as a candidate for subsequent structural optimization. This study can be useful for the discovery of hDHODH inhibitors and the development of scoring functions for additional targets. [ABSTRACT FROM AUTHOR]

The feasibility of industrial waste fly ash as an alternative fluxing agent for silica in carbothermal reduction of medium-low-grade phosphate ore was studied in this paper. With a series of single-factor experiments, the reduction rate of phosphate rock under different reaction temperature, reaction time, particle size, carbon excess coefficient, and silicon–calcium molar ratio was investigated with silica and fly ash as fluxing agents. Higher reduction rates were obtained with fly ash fluxing instead of silica. The optimal conditions were derived as: reaction temperature 1,300°C, reaction time 75 min, particle size 48–75 µm, carbon excess coefficient 1.2, and silicon–calcium molar ratio 1.2. The optimized process condition was verified with other two different phosphate rocks and it was proved universally. The apparent kinetics analyses demonstrated that the activation energy of fly ash fluxing is reduced by 31.57 kJ/mol as compared with that of silica. The mechanism of better fluxing effect by fly ash may be ascribed to the fact that the products formed within fly ash increase the amount of liquid phase in the reaction system and promote reduction reaction. Preliminary feasibility about the recycling of industrial waste fly ash in thermal phosphoric acid industry was elucidated in the paper.

The effects of particle size on the apparent kinetics of carbothermal reduction process of phosphate rock were studied by non-isothermal thermogravimetric analyses. Phosphate rock of various particle size was reacted with coke and silica under high purity argon atmosphere. The apparent kinetic model and parameters of carbothermal reduction reaction of phosphate rock with different particle sizes were derived by combination of model-free (Flynn–Wall–Ozawa, Kissinger–Akahira–Sunose, Tang, Starink) and model-fitting (Coats-Redfern, Master-plots) methods. The results showed that the obtained apparent activation energy of reaction reduces from 371.74 kJ/mol to 321.11 kJ/mol as the particle size of phosphate rock decreasing from 100–150 μm to 38–48 μm. The reaction apparent kinetics was found to follow shrinking-core model and the conversion degree function equation is G(α)=1−(1−α)12G\left( \alpha \right) = 1 - {\left( {1 - \alpha } \right)^{{1 \over 2}}} (α is conversion degree and G(α) is integral form of conversion degree function).

Phosphorus extraction from phosphorus rock was conducted by carbothermal reduction with silica and coke. The effects of reaction temperature, reaction time, coke excess coefficient, molar ratio of silicon–calcium, and phosphorus rock particle size on the phosphorus reduction rate were investigated by the response surface methodology (RSM). The central composite design (CCD) with five factors and five levels was used to explore the effects of variables’ interactions on the phosphorus reduction rate. The results showed that there are significant interactions between reaction time and temperature; reaction temperature and molar ratio of silicon–calcium; reaction temperature and phosphorus rock particle size; coke excess coefficient and molar ratio of silicon–calcium; and coke excess coefficient and phosphorus rock particle size. The optimum conditions in the experimental range are reaction time 92 min, reaction temperature 1340°C, coke excess coefficient 1.27, molar ratio of silicon–calcium 1.28, and phosphorus rock particle size 75–106 µm, which were derived from the quadratic statistic model. Under these conditions, the phosphorus reduction rate can reach 96.88%, which is close to the model prediction value 99.40%. The optimized carbothermal reduction conditions of phosphorus rock by the RSM are helpful to reduce the energy cost of thermal phosphoric acid process.

Dopamine (DA) is a crucial neurotransmitter in the central nervous system (CNS) of human and multicellular animal brains. In this paper, we report for the first time the synthesis of carbon black (C)/phosphotungstic acid (PWA) composites by doping PWA on carbon black nanoparticles by impregnation method. The synthesized materials were characterized using high‐resolution scanning electron microscopy (SEM), X‐ray diffraction spectroscopy (XRD) and Fourier transform infrared spectroscopy (FT‐IR). Glassy carbon electrodes (GCE) modified by C/PWA composites were used to detect dopamine. The electrochemical redox behavior of DA was studied with cyclic voltammetry (CV). Under optimized conditions, DA was detected by differential pulse voltammetry (DPV) and the calibration plot showed linearity (R2=0.9988) over the range of DA concentrations of 10 μM‐600 μM with a detection limit of 0.1 μM. The sensor's capability to detect DA in commercial DA injections in real time has been successfully demonstrated. [ABSTRACT FROM AUTHOR]

Metal‐organic frameworks (MOFs) have been considered as promising platforms for preparing the efficient oxygen evolution reaction (OER) catalysts, but few of them are directly employed as active components due to their poor electrical conductivity. Herein, a lamellar bimetallic MFN (MIL‐53(FeNi)) encapsulated in graphene aerogel‐grafted Ni foam has been developed (denoted as MFN@GA/NF). The graphene aerogel (GA) provides abundant space for the in‐situ growth of MFN and functions as a "bridge" to connect nickel foam (NF) with MFN by virtue of good conductivity. Benefitting from its structural integrity, the obtained hierarchical MFN@GA/NF exhibited excellent OER performances in alkaline media with an overpotential of 250 mV (20 mA cm−2) and 326 mV (200 mA cm−2), as well as remarkable stability in continuous electrolysis for over 100 h. This work provides a new channel for engineering MOF‐based functional materials with featured architectures. [ABSTRACT FROM AUTHOR]

The development of highly efficient, economical, and sustainable electrocatalysts based on non‐noble metals for hydrogen evolution reaction (HER) is of vital significance for large‐scale renewable energy storage. Herein, an effective synthetic strategy for the construction of MoO2 nanoflowers decorated with metallic Cu/Cu2O nanoparticles (NPs) on Ni foam (NF) (Cu2O/MoO2@Cu/NF) with a simple two‐step method is reported. The prepared Cu2O/MoO2@Cu/NF as an electrocatalyst exhibits outstanding reactivity and remarkable stability in alkaline solution. The onset overpotential of Cu2O/MoO2@Cu/NF approaches 0 V. An overpotential as low as 32 mV is obtained to afford a current density of 10 mA cm−2, comparable with Pt/C catalysts. The Tafel slope is low at 40 mV dec−1 as well. The involvement of zero‐valent Cu greatly reduces the resistance. The well‐dispersed Cu/Cu2O NPs on the sphere‐like MoO2 nanoflowers exaggerate the surface area. The ringent channels provide the fast release of evolved bubbles. Furthermore, the enhanced conductivity and large surface area lead to significant activity in HER. Herein, a novel design and facile synthesis of a highly efficient electrocatalyst with catalytic activity that is comparable to a Pt/C catalyst is provided. [ABSTRACT FROM AUTHOR]

In order to develop efficient and earth-abundant catalysts for large-scale hydrogen evolution via water splitting, a Ni/Ni(OH)2 dual composition electrocatalyst was manufactured via a two-step electrodeposition procedure. The stepwise fabricated 3D hierarchical nanoarrays as well as the concurrent dual composition electrodeposition yielded a papillae-like hybrid crystal structure. The high electrochemically active surface area, defect-rich hybrid crystal structure, and synergistic effects of the dual composition provided an elevated catalytic performance. Only 53 mV overpotential was needed to deliver a current density of 10 mA cm−2 with a small Tafel slope of 54.5 mV dec−1 to catalyze the HER in alkaline media. Approximately 81% catalytic activity could be maintained after 20 h of continuous testing, demonstrating long-term stability. Our findings offer an efficient approach to design and fabricate efficient noble-metal-free alkaline HER electrocatalysts. [ABSTRACT FROM AUTHOR]

The fabrication of non‐noble element electrocatalysts with comparable catalytic activity with Pt‐based materials is in great requirements for water splitting to achieve sustainable hydrogen production. Cu2S/MoS2 heterojunction nanorod arrays on copper foam were prepared for this purpose. The nitrogen doping was achieved in situ. HRTEM, SEM, XPS and EDX verified the heterojunction interfacial texture and the defect‐rich nanoarray configuration. The heterojunction interfacial texture, the defect rich configuration and the outward active sites optimized the structure required as a high‐efficient hydrogen evolution reaction (HER) electrocatalyst. As a result, the charge transfer resistance of the nanoarrays was estimated to be 5.4 Ω at −200 mV versus RHE, even lower than both the precursors. The electrochemical double layer capacitance was 49.95 mF cm−2, which was higher than both the precursors. The Cu2S/MoS2 heterojunction nanoarrays‐like electrocatalyst exhibited significant performance with a low overpotential (91 mV at 10 mA cm−2) and a small Tafel slope (41 mV dec−1) in alkaline electrolyte with 85.3 % retained ability after 1000 cycle runs. This work paves a road for developing high‐performance HER electrocatalysts. His and HER: Nitrogen doped Cu2S/MoS2 heterojunction nanorod arrays grafted on copper foam in situ have been created for efficient hydrogen evolution reaction. The results showed the remarkably improved catalytic activity by designing and tuning the heterostructure, conductivity and active sites. [ABSTRACT FROM AUTHOR]