JOURNAL OF MOLECULAR STRUCTURE
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2025
·
IF 4.7
Mingyu Wang,Haofei Sun,Xinyi Bai,Bo Su,Kai Li,Shengbo Zhang,Hailin Cui,Cunlin Zhang,Zhaoxin Geng
Hypertension directly or indirectly accounts for over 10% of maternal deaths. L-methyldopa is a safe antihypertensive for pregnant women, yet its low aqueous solubility substantially reduces bioavailability. This study enhances L-methyldopa's solubility in simulated gastric and intestinal fluids through cocrystallization with D-mannitol, thereby improving bioavailability. The cocrystal was synthesized via slow solvent evaporation. Then, multiple characterization techniques including powder X-ray diffraction (PXRD), Raman spectroscopy (Raman), scanning electron microscopy (SEM), and differential scanning calorimetry-thermogravimetric analysis (DSC-TGA) were employed to confirm the formation of cocrystals and verify the crystal structure and purity. Subsequently, a terahertz time-domain spectroscopy (THz-TDS) system was used to measure the spectral properties of D-mannitol, L-methyldopa, physical mixture, and cocrystal, and it was found that terahertz absorption spectroscopy can effectively characterize the formation of cocrystals. Furthermore, we also performed DFT calculations to simulate the crystal structures of D-mannitol, L-methyldopa, and the corresponding cocrystal. By comparing the experimental and simulated terahertz absorption spectra, it was found that they showed good agreement. High-performance liquid chromatography (HPLC) measurements showed that, compared with pure L-methyldopa, the solubility of L-methyldopa in the cocrystal in simulated intestinal fluid and gastric fluid increased by 53% and 67% respectively. DSC-TGA analysis confirmed significantly enhanced thermal stability of the cocrystal. This work provides valuable methodological insights for pharmaceutical cocrystal development.
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ACS Sustainable Chemistry & Engineering
·
2025
·
IF 7.3
Yunhe Zhang,Yun Huang,Changjian Zhang,Yang Gao,Yanzhou Wang,Caixia Li,Yiheng Wang,Xing Li,Mingshan Wang,Yuanhua Lin
Aqueous zinc-ion batteries (AZIBs) have gained increasing attention for grid energy storage systems. However, ensuring the long-term reversible operation of the zinc anode remains a challenge due to dendrite growth and adverse side reactions during the charge and discharge cycles. This study investigates the use of d-pantothenic acid (D-PA) as an additive in 2 M ZnSO4 aqueous electrolyte to enhance the cycling stability of the zinc anode in AZIBs. Experimental results and theoretical calculations demonstrate that D-PA reshapes the solvation structure of Zn2+ by partially replacing coordinated water molecules, ensuring the stability of Zn2+ transport. Furthermore, D-PA adsorbs on active sites of the zinc anode, increasing the surface overpotential (|ηs|), reducing the nucleation energy barrier, and decreasing the critical nucleus size (rcrit), thus ensuring uniform zinc deposition. This dual role of modifying the Zn2+ solvation shell and regulating Zn2+ nucleation effectively mitigates dendrite growth and suppresses side reactions, resulting in excellent stability of the zinc anode. Consequently, Zn||Zn symmetrical cells with the D-PA additive maintain stable operation for over 2000 h at 1.0 mA cm–2 and 1.0 mA h cm–2, and nearly 4000 h at 4.0 mA cm–2 and 4.0 mA h cm–2. Additionally, Zn||Cu asymmetric cells exhibit cycling stability over 300 cycles at 0.5 mA cm–2 and 0.5 mA h cm–2, with an average Coulombic efficiency of 99.29%. Moreover, Zn||V2O5 full cells containing the D-PA additive exhibit stable cycling performance over 1000 cycles at a current density of 1 A g–1, maintaining a high capacity retention. Specifically, the initial capacity of the full cell is around 161.17 mA h g–1, with approximately 62.7% capacity retention after 1000 cycles.
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Molecular Catalysis
·
2024
·
IF 3.9
XiaoNing Gao,YanXiao Zhang,Wei Fu,Hong Zhou,Lu Feng
Conventional hydrolysis of total saponins for the extraction of diosgenin, an essential ingredient in the production of steroid hormones, has caused significant ecological pollution, making efficient and clean extraction methods necessary. Here, UiO-66-NH 2 with defect sites containing Zr-coordinated hydroxide and water groups was synthesized using concentrated HCl as a crystal modulator, which was further treated with trimethylsilyl trifluoromethanesulfonate (Me 3 SiOTf) to afford UiO-66-NH 2 OTf using the oxygen affinity of the Me 3 Si group. The strong Lewis acid UiO-66-NH 2 OTf was used to extract diosgenin from the total saponin, and the extraction temperature, extraction time and amount of addition were optimized using single-factor experiments and the response surface method. In addition, high-resolution mass spectrometry has been used to analyze the resulting compounds, thus suggesting an alcoholysis pathway and an alcoholysis mechanism for the total saponins.
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Energy Storage Materials
·
2023
·
IF 20.4
Zhewen Ma,Zhongyuan Huang,Zhao Li,Guojie Chen,Yinghui Li,Wen Zhu,Wenguang Zhao,Haocheng Ji,Hui Fang,Wen Wen,Wen Yin,Jianxin Zou,Yinguo Xiao
In this study, ultrafine Mg(In) solid-solution particles were successfully prepared through an arc plasma method and their deuterium uptake/release performances were systematically estimated with respect to the identically processed pure Mg particles. Thermodynamic destabilization and kinetic enhancement of Mg-In-D system were achieved simultaneously with lower deuterium ab/desorption enthalpies and decreased desorption temperatures. For the first time, an in-situ synchrotron X-ray diffraction (ISXRD) coupled with neutron powder diffraction (NPD) technique and density functional theory (DFT) calculations clearly substantiated that an indium diffusion-dominated phase transition is the driving force for the evolution from mixture of MgD 2 and Mg-In intermetallic to Mg-based solid solution during the deuterium release (DR). The ISXRD results clarified the real-time phase transition from MgIn to Mg 3 In at 515 K and the interreaction of MgD 2 and Mg 3 In at 640 K, by which the matrix could be destabilized to trigger an indium-diffusion governed DR reaction in deuteride. Moreover, with the aid of NPD experiment, the microstructure evolution of Mg-In-D system demonstrated the continuous diffusion of indium into Mg/MgD 2 upon desorption. The solubilized indium in MgD 2 effectively reduced the D -migration energy barrier and stabilized the lattice structure to restrain the constriction of Mg-D bonds, through which the noticeable improvement on both thermodynamic and kinetic performances of the Mg-In system was achieved. The combination of synchrotron X-ray and neutron diffraction offers a high-efficiency strategy to fathom the hydrogen discharging mechanism from the viewpoint of real-time phase transitions and crystalline structure evolutions.
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Nature Communications
·
2022
·Vol. 13
·期 1
·1-8
·
IF 17.694
Li Ming-Ding,Shen Xiao-Quan,Chen Xin,Gan Jia-Ming,Wang Fang,Li Jian,Wang Xiao-Liang,Shen Qun-Dong
With speeding up development of 5 G chips, high-efficient thermal structure and precise management of tremendous heat becomes a substantial challenge to the power-hungry electronics. Here, we demonstrate an interpenetrating architecture of electrocaloric polymer with highly thermally conductive pathways that achieves a 240% increase in the electrocaloric performance and a 300% enhancement in the thermal conductivity of the polymer. A scaled-up version of the device prototype for a single heat spot cooling of 5 G chip is fabricated utilizing this electrocaloric composite and electromagnetic actuation. The continuous three-dimensional (3-D) thermal conductive network embedded in the polymer acts as nucleation sites of the ordered dipoles under applied electric field, efficiently collects thermal energy at the hot-spots arising from field-driven dipolar entropy change, and opens up the high-speed conduction path of phonons. The synergy of two components, thus, tackles the challenge of sluggish heat dissipation of the electroactive polymers and their contact interfaces with low thermal conductivity, and more importantly, significantly reduces the electric energy for switching the dipolar states during the electrocaloric cycles, and increases the manipulable entropy at the low fields. Such a feasible solution is inevitable to the precisely fixed-point thermal management of next-generation smart microelectronic devices.
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SEPARATION AND PURIFICATION TECHNOLOGY
·
2024
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IF 8.1
Xinyang Xu,Yixin Sun,Jiawen Liu,Zhonghua Li
Conjugated microporous polymers (CMPs) featuring donor–acceptor (D–A) structures have garnered significant attention for their potential in hydrogen production, primarily due to their excellent charge transfer efficiency and large specific surface area. However, the uncontrollable composition in D–A structure severely limits the improvement of photocatalytic activity. In this study, employing pyrene as the donor, dibenzothiophene-S-S-dioxide (BTDO, A 1 ) and 1-methyl-1,2,4-triazole (TAME, A 2 ) as acceptors, the innovative tri-component CMP photocatalysts featuring a donor–acceptor 1 –acceptor 2 (D–A 1 –A 2 ) configuration were developed and created. By regulating the ratio of D and A, as well as BTDO and TAME in the polymer backbone, the optimized copolymer Py-BTDO-TAME-2 exhibits superior hydrogen production activity (27.53 mmol g −1 h −1 ) in the absence of Pt co-catalyst under visible light, owing to the broad light absorption, high specific surface area and enhanced charge separation capability. The findings of this study indicate that utilizing a D–A 1 –A 2 structural design method can greatly improve the photocatalytic performance of CMP photocatalysts.
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MICROCHIMICA ACTA
·
2025
·Vol. 192
·期 4
·1-13
·
IF 5.3
Zhou Mengyan,Zhang Zhihui,Zheng Qi,Yu Mingdi,Si Mengxu,Wu Sirui,Zhang Yanan,Ding Shushu,Fu Ding-Yi
A novel ratiometric fluorescent nanohybrid probe was constructed for sensitive and selective determination of folic acid (FA) based on blue D-penicillamine-based carbon dots (CDs) and red glutathione S-transferase-Au nanoclusters (GST-AuNCs). Upon the excitation of 380 nm, the obtained CDs-NCs possessed two distinct emission peaks at 465 and 665 nm. The fluorescence intensity at 465 nm was incrementally enhanced with the addition of FA attributed to the hydrogen bonds formation, while the fluorescence intensity at 665 nm was quenched caused by the electronic interaction and the inner filter effects. The fluorescence intensity ratio ( I 465 /I 665 ) exhibited good linear correlation with FA concentrations in the range 10∼90 μM, and the limit of detection (LOD) was 0.63 μM. Notably, the corresponding fluorescent color changed from red to blue, which could be distinguished by naked eyes. On account of the excellent biocompatibility, the CDs-NCs were further successfully used for bioimaging and intracellular FA detection. Furthermore, the real sample analyses confirmed that the proposed nanoprobe could be expanded as a versatile platform for FA detection in practical applications. Graphical abstract
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Carbon Neutrality
·
2025
·Vol. 4
·期 1
·1-9
·
IF 12.5
Yang Delong,Dai Jinhang,Du Ziting,Cao Qingya,Chen Gang,Qi Ting,Wang Weilu,Li Fukun
Since 3-acetylamino-5-acetylfuran (3A5AF) has been regarded as a promising nitrogen-containing synthon, the conversion of renewable chitin and its monomer N-acetyl-D-glucosamine (NAG) to 3A5AF is of significance. In this paper, we compared the catalytic activity of several Cl-containing compounds and found that LiCl exhibited superior performance. The effects of solvent, catalyst dosage, reaction temperature, and reaction time on the synthesis of 3A5AF were investigated. Under the optimized conditions, about 60% yields of 3A5AF were obtained in N-methyl-2-pyrrolidone (NMP) or dimethylacetamide (DMA) medium. The spent LiCl and DMA could be recycled and reused, without obvious decrease of 3A5AF yield. Moreover, the formed 3A5AF could be purified by a facile procedure. Experiment results and density functional theory (DFT) calculations revealed that homogeneous Cl − was vital for 3A5AF formation. This study provides an example for the effective conversion of chitin biomass to value-added compounds.
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JOURNAL OF MOLECULAR LIQUIDS
·
2025
·
IF 5.2
Hongyu Guo,Yanling Huang,Liangbin Lin,Shibing Chen,Fafu Yang
A high luminescence asymmetry factor (g lum ) and an excellent luminescence quantum yield in aggregated state are crucial factors for evaluating the application potential of circularly polarized luminescence (CPL) materials, yet achieving both simultaneously remains challenging. In this work, two AIE-active fluorogens based on two conjugated cyano-distyrylbenzenes attaching one or two cholesterol moieties with amide groups as spacers ( BiCDB-1Ch and BiCDB-2Ch ) were designed and synthesized. Both BiCDB-1Ch and BiCDB-2Ch showed the excellent CPL properties in aggregated states based on their hydrogen-bonding columnar liquid crystalline self-assembly. The absolute fluorescence quantum yield of BiCDB-1Ch with stronger D-A structure was 0.43 and the g lum value was as high as 0.30, which was the highest one among the reported columnar CPL liquid crystals. The detailed liquid crystalline self-assembly behaviour and the mechanism of efficient chirality transfer and amplification were elucidated, providing a strategic approach for developing the novel liquid crystalline materials with superior CPL performance.
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Journal of Materials Chemistry B
·
2021
·Vol. 9
·期 43
·9023-9030
·
IF 6.331
Lulu Kong,Di Fan,Lin Zhou,Shaohua Wei
Acute kidney injury (AKI) is a severe clinical disease with extremely high morbidity and mortality. It is challenging to find a simple method for early detection of AKI and monitoring the treatment results. Renal tubular damage and inflammation are early events in AKI. Renal tubular damage is conducive to the accumulation of small-sized nanoparticles in the kidney, and inflammation is related to the excessive production of H2O2. Recent studies proved that chiral molecule modification of nanomaterials is a powerful strategy to regulate their biodistribution. Thus, L-serine and D-serine modified poly(amidoamine) (PAMAM) dendrimers were synthesized and used as fluorescent probe (NPSH) carriers to obtain L-SPH and D-SPH, respectively. D-SPH has a strong accumulation capability in the kidney of AKI mice. Then, the H2O2 fluorescent probe can detect the excessively produced H2O2 to generate fluorescence to diagnose AKI. Subsequently, the anti-inflammatory drug manganese pentacarbonyl bromide (CORM) was loaded in D-SPH to obtain D-SPHC with AKI theragnostic functions. Simultaneously, the D-SPHC fluorescence signal intensity change during the treatment can be used to monitor the recovery process. This study is the first report of chiral materials used in the diagnosis and treatment of AKI.
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NUTRITIONAL NEUROSCIENCE
·
2025
·
IF 3.6
Jiahao Liu,Jiawei Li,Yuanyuan Liu,Ruici Liu,Liya Fang,Zhimei Jiang,Lei Liu,Luchuan Wang,Chao Gong,Deming Kong,Ruting Fu,Pei Zeng,Jin Guo,Shaobo Zhou
Objective Epilepsy treatments often lead to vitamin D (VitD) deficiency. Although vitamin D₃ (VitD3) has been shown to reduce epileptic symptoms by 43%, its preventive effects remain unclear. This study investigated the potential of VitD pretreatment in two common acute epilepsy mouse models and explored its effects on seizure severity, latency, and molecular mechanisms involving calcium-sensing receptor (CaSR), phosphatase and tensin homolog (PTEN), and autophagy.Methods Mice were randomly divided into nine groups (n = 15). VitD or vehicle was administered 40 min before pentylenetetrazole (PTZ) or kainic acid (KA) given intraperitoneal injection (i.p). Seizure behavior and electroencephalograms (EEGs) were recorded for 60 min. After 24 h, hippocampal tissues were analyzed histologically and assessed for expression of autophagy-related proteins, CaSR, and PTEN.Results Both PTZ and KA induced acute seizures (Racine Grade IV+), with corresponding high-amplitude EEG spikes, neuronal damage, and mossy fiber sprouting. CaSR and autophagy markers were upregulated, while PTEN was downregulated, especially in the KA group. VitD pretreatment reduced seizure frequency, prolonged latency, alleviated hippocampal damage, downregulated CaSR and autophagy markers, and upregulated PTEN. These effects were milder than those of valproate. Combined VitD and Oroxin B treatment further improved outcomes.Conclusions (1) PTZ-induced seizures increased CaSR and decreased PTEN, triggering autophagy and worsening symptoms. (2) KA-induced epilepsy caused more severe damage with stronger autophagy activation. (3) VitD pretreatment mitigated seizures by modulating CaSR, PTEN, and autophagy, showing greater efficacy in the PTZ model.
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ACS Catalysis
·
2025
·
IF 13.1
Fang Huang,Aihao Xu,Xiangyu Chen,Huanhuan Sun,Siyu He,Dong Wei,Boran Wang,Anxiang Guan,Xucai Yin,Jing Xu,Huibing He
The direct electrocatalytic conversion of carbon dioxide to methane using water as a medium is a reliable way to store intermittent renewable energy and solve environmental problems. However, in such multielectron/proton transfer reactions, the role of water is often overlooked. Specifically, the sluggish kinetics of water dissociation limit the effective proton supply during methane formation. Here, we propose a copper-doped CeO2 catalyst with frustrated Lewis pairs (FLPs), which can effectively reduce carbon dioxide to methane. Combined experimental analysis and theoretical calculations reveal that the synergistic interaction between Cu and FLPs forms an f-p-d gradient orbital coupling system, which significantly promotes water dissociation to generate active protons and optimizes the adsorption behavior of the *H and *COOH intermediates. Even at the large current density of −273 mA cm–2, the Faraday efficiency of Cu/CeO2-FLPs for methane was as high as 78.0%, with a conversion frequency of 15784.1 h–1 in the flow cell. This work provides a strategy for the rational design of efficient multipoint catalytic systems.
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