JOURNAL OF MEDICINAL CHEMISTRY
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2021
·
IF 7.446
Zhipeng Chen,Lina Zhang,Junjie Yang,Lu Zheng,Fanjie Hu,Siqin Duan,Kutty Selva Nandakumar,Shuwen Liu,Hang Yin,Kui Cheng
The previous virtual screening of ten million compounds yielded two novel nonlipopeptide-like chemotypes as TLR2 agonists. Herein, we present the chemical optimization of our initial hit, 1-phenyl-3-(thiophen-2-yl)urea, which resulted in the identification of SMU-C80 (EC50 = 31.02 ± 1.01 nM) as a TLR2-specific agonist with a 370-fold improvement in bioactivity. Mechanistic studies revealed that SMU-C80, through TLR1/2, recruits the adaptor protein MyD88 and triggers the NF-κB pathway to release cytokines such as TNF-α and IL-1β from human, but not murine, cells. To the best of our knowledge, it is the first species-specific TLR1/2 agonist reported until now. Moreover, SMU-C80 increased the percentage of T, B, and NK cells ex vivo and activated the immune cells, which suppressed cancer cell growth in vitro. In summary, we obtained a highly efficient and specific human TLR1/2 agonist that acts through the MyD88 and NF-κB pathway, facilitating cytokine release and the simultaneous activation of immune cells that in turn affects the apoptosis of cancer cells.
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JOURNAL OF CHEMICAL THERMODYNAMICS
·
2019
·
IF 2.29
Wentian Li,Hu Lin,Nan Song,Gaoquan Chen,Xinbao Li,Hongkun Zhao
Solubilities of gimeracil (form P) in aqueous co-solvent mixtures of isopropanol, N,N -dimethylformamide (DMF), ethylene glycol (EG) and dimethylsulfoxide (DMSO) were investigated via the isothermal dissolution equilibrium method at (283.15–328.15) K under ambient pressure p = 101.2 kPa. Experimental solubility was increased with increasing temperature and mass fraction of each co-solvent. The largest solubility was found in neat co-solvents. The solids equilibrated with liquid phase were characterized by X -ray power diffraction, indicating no polymorphic transformation, solvate formation or crystal transition according to the spectral data. The Jouyban-Acree model was adopted to correlate the obtained solubility. The highest RAD and RMSD values were, respectively, 2.61 × 10 −2 and 14.96 × 10 −4 . Quantitative values for the local mole fraction of DMF (EG, DMSO or isopropanol) and water around gimeracil (form P) were acquired by using the Inverse Kirkwood–Buff integrals method. The preferential solvation parameters for isopropanol were positive in the isopropanol mixtures in intermediate and isopropanol-rich compositions, which indicated that gimeracil (form P) was preferentially solvated by isopropanol. Gimeracil (form P) could act mainly as a Lewis acid interacting with proton-acceptor functional group of isopropanol. Within the same region, gimeracil (form P) was not preferentially solvated by DMF, EG and DMSO. Furthermore, the method of linear solvation energy relationships was performed with a suitable combination of solvent polarity descriptors to explain the nature of intermolecular interactions resulting in the solubility variation in the co-solvent mixtures.
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Advanced Materials Interfaces
·
2018
·Vol. 5
·期 23
·1801149
·
IF 4.834
Shuguang Wang,Jinwen Qin,Lirong Zheng,Donglei Guo,Minhua Cao
Controllable synthesis of 2D carbon nanosheets with high heteroatom-doping level, large specific surface area, and hierarchically pore structure is difficult and desired. In this work, a novel and simple self-sacrificing in situ formed dual-template strategy is first developed to synthesize N/S codoped hierarchically porous carbon nanosheets. The in-situ formed g -C 3 N 4 and amorphous ZnO act as self-sacrificing templates on account of their thermal decomposition and evaporation at higher temperature. The N/S codoped hierarchically porous carbon nanosheets simultaneously possess high heteroatom-doping level (N: 10.51 wt%; S: 1.71 wt%), large specific surface area (904.63 m 2 g −1 ), and abundant hierarchically porous structure. Particularly, this material possesses a high content of pyridinic-N and pyrrolic-N configuration (65.66%). These unique structure advantages of N/S codoped hierarchically porous carbon nanosheets contribute to high oxygen reduction electrocatalytic activity in both basic and acidic environments. Additionally, as the anode material for sodium-ion batteries, the material also displays a high reversible capacity of 270.1 mAh g −1 at a current density of 100 mA g −1 and high stability (160.1 mAh g −1 after 2000 cycles at 1000 mA g −1 with a capacity retention of 82.3%). These results indicate a great potential of the material in energy conversion and storage applications.
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Soft Matter
·
2015
·Vol. 11
·期 14
·2885-2892
·
IF 4.029
Dashuang Fan,Peizhu Zheng,Yuanming Ma,Tianxiang Yin,Jihua Zhao,Weiguo Shen
The concentration-dependent enthalpies of mixing for water/sodium bis(2-ethylhexyl)-sulfosuccinate (AOT)/n-alkane microemulsions with different water contents ω0 and chain lengths n of n-alkane were determined by isothermal titration microcalorimetry (ITC) and flow-mixing microcalorimetry at 298.15 K and used to calculate the interaction enthalpies (−ΔHC) between the droplets. It was found that −ΔHC increased with ω0, and changed from negative to positive at about ω0 = 10. The investigation of the dependence of −ΔHC on n revealed that the values of −ΔHC were negative and had a minimum for ω0 = 5; while they were positive and had a maximum for ω0 = 15. These phenomena were discussed based on the competition of the overlapping contribution of the surfactant tails between two neighbouring droplets and the penetration contribution of the solvent molecules into the surfactant tails. These results indicated the important role of entropy in the stability of the microemulsion systems.
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SENSORS AND ACTUATORS B-CHEMICAL
·
2016
·
IF 4.758
Zongen Liu,Jiecheng Xiao,Xianwei Wu,Liqing Lin,Shaohuang Weng,Min Chen,Xiaohui Cai,Xinhua Lin
This work reports a facile and effective approach for preparing graphene quantum dots co-doped with nitrogen and sulfur (N-S/GQDs). The proposed method comprised pyrolysis of citric acid with glutathione and dialysis treatment. The fabricated N-S/GQDs exhibited blue luminescence and a high fluorescence quantum yield of 36.3%. N-S/GQDs can be sensitively quenched by Fe 3+ , which was absorbed on the edge of N-S/GQDs through the coordination interaction between Fe 3+ and N, S elements. The subsequent introduction of pyrophosphate ion (PPi) resulted in the recovery of the fluorescence of Fe 3+ -quenched N-S/GQDs. The stronger coordination reactivity between Fe 3+ and PPi induced changes in fluorescence. PPi concentration was facilely quantified through the recovered amplitudes of the fluorescence intensities of N-S/GQDs. Under the optimized experimental condition, increased fluorescence intensity showed a linear relationship to PPi concentration (1 μM to 1000 μM) in serum samples. Additionally, the proposed method featured sensitive and selectivity for the detection of PPi in synovial fluid, suggesting the potential application for simple and accurate clinical diagnosis of arthritic diseases.
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JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
·
2024
·
IF 5.8
Jiajia Ma,Zhiheng Ye,Jie Zhou,Zhong-Ting Hu,Qianqian Wang,Junliang Wang,Zhiyan Pan,Mian Hu
In this study, the influences of soybean straw (SS) to spirulina platensis (SP) mass ratios and pyrolysis temperature on the evolution properties of N-containing species in pyrolytic tri-products and the nitrogen migration mechanism and involved chemical reactions during the co-pyrolysis processes were comprehensively investigated. Results indicated that co-pyrolysis of SS ang SP significantly facilitated the transformation of nitrogen into N bio-oil and N char from N gas . Increasing the amount of SP led to a decrease in the concentration of NH 3 and HCN in N gas , while their concentrations increased gradually with temperature increasing. NH 3 and HCN formation was due to H radicals attacking the N-sites of N-heterocyclic, with NH 3 formation being more strongly influenced by this process. Regarding N char , increasing the ratio of SP enhanced nitrogen incorporation reactions and promoted formation of pyridinic-N and pyrrolic-N. Conversely, decreasing the ratio of SP enhanced hydrogenation and condensation reactions, which favored the formation of quaternary-N. With increasing temperature, protein-N decomposed significantly, while pyridinic-N, pyrrolic-N, and quaternary-N remained stable. Additionally, pyridinic-N can convert to quaternary-N at temperature > 500 °C. Increasing the SP ratio greatly decreased oxygenates content while increased that of N-containing compounds in N bio-oil . The content of heterocycle-N (34.31 %) and nitriles (9.22 %) in bio-oil peaked at a ratio of 1:3, attributed to SP promoted the condensation and diazotization cyclization reactions. Furthermore, increasing the reaction temperature (from 400 to 800 °C) significantly increased the yields of heterocycles-N, while the yields of amines and amides decreased sharply due to dehydration reaction. As analyzed above, the possible nitrogen migration mechanism and involved chemical reactions were elucidated. These findings provides insights for generating high value-added N-containing chemicals and N-doped carbon materials during N-rich pyrolysis.
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JOURNAL OF MOLECULAR LIQUIDS
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2024
·
IF 5.3
Ke Bei,Youyan Wang,Dan Yang,Qizhi Shao,Xiangyong Zheng,Min Zhao,I-Ming Chou,Jun Kikuchi,Zhiyan Pan
This study used a high pressure optical cell (HPOC) combined with a heating/cooling stage, a pressure device, and a laser Raman spectrometer to investigate the volume expansion (VE) of CO 2 + tetradecane and CO 2 + hexadecane mixtures under geological storage conditions. Abrupt changes in VE were observed near the CO 2 critical point (CP), which is assumed to be ubiquitous in CO 2 + long-chain alkane mixtures with ≥14 carbon alkanes. This is due to the critical anomaly of the thermodynamic behavior of the mixture near the CP of CO 2 , which inhibits the VE of CO 2 + long-chain alkanes at lower temperatures. In addition, four machine learning (ML) algorithms, including backpropagation neural network (BPNN), K-nearest neighbors (KNN), random forest (RF), and support vector regression (SVR), were applied to predict the volume expansion factor (VEF). The BPNN model provided much higher robustness and accuracy with correlation coefficient ( R 2 ) >0.98 and mean square error ( MSE ) <0.03, which indicates a strong agreement between the predicted result and matching experimental data. We concluded that a predictive framework built using ML could provide rapid predictions of the volume change curve or curved surface of CO 2 + organic mixtures under various temperature and pressure conditions.
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TETRAHEDRON
·
2014
·
IF 2.817
Dazhuang Miao,Xuesong Shi,Guozhen He,Yao Tong,Zengqiang Jiang,Shiqing Han
N -(2-Chloro-phenyl)-2-halo-benzamides (halo=I/Br/Cl) as substrates were used for the one-pot synthesis of 2-arylbenzoxazole derivatives via copper-catalyzed intermolecular C–N/intramolecular C–O couplings with primary amines . This aryl amination offers clean reaction conditions and easy work-up in good yields by using CuI as catalyst, readily available 8-hydroxyquinoline as ligand, K 3 PO 4 as base, DMF as solvent.
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JOURNAL OF CHEMICAL THERMODYNAMICS
·
2022
·
IF 3.269
Pan Zhang,Yanxi Ji,Wenya Li,Lihua Xu,Lemeng Wang,Dong Fu
The viscosities of N -(2-aminoethyl)ethanolamine (AEEA), 1,4-butanediamine (BDA) and N-methyl- 1,3-propane- diamine (MAPA) activated 2- diethylaminoethanol (DEAE) aqueous solutions were measured at temperatures ( T ) from 303.2 K to 323.2 K, respectively. The DEAE mass fractions ( w DEAE ) and the other three amines ( w AEEA / w BDA / w MAPA ) are 0.300 to 0.500 and 0.050 to 0.150 respectively. The Weiland equation was used to calculate the viscosity of these three solutions, and the calculation results were satisfied with data of the experimental results. With the aid of experimentally determined viscosity data, the activation energy ( E a) of these three solutions was predicted through the Arrhenius formula. With the help of the viscosity data and the diffusion coefficient model of CO 2 in water, the CO 2 diffusion coefficient ( D CO2 ) in these three solutions was calculated. The quantitative relationship between the calculated values (viscosity, activation energy and diffusion coefficient) and the operation conditions (solution mass fraction and temperature) was analyzed. Our results show that the DEAE-BDA absorbent has better application potential due to its lower viscosity, higher CO 2 diffusion coefficient and lower activation energy.
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Carbon Capture Science & Technology
·
2026
·
IF 10.2
Shuo Xiang,Jun-Long Li,Tie Wu,Lian-Peng Li,Mian Hu,Jun Zhao,Zhong-Ting Hu,Zhiyan Pan
The growing demand for efficient carbon capture technologies has led to the exploration of biochar as a promising material for CO 2 adsorption, particularly through modifications such as nitrogen doping to enhance its performance. In this study, a series of biochars were prepared using different types of amine reagents and varying amounts of nitrogen doping. The highest adsorption capacity, 4.99 mmol g -1 , was achieved at 25 °C and 1.6 MPa when ethylenediamine was employed as the nitrogen source, with a mass ratio of the amine reagent to biochar of 1.2. Correlation analysis indicated that both physical and chemical adsorption significantly influenced CO 2 adsorption capacity. Additionally, by constructing biochar models with varying nitrogen contents and different nitrogen doping forms, theoretical calculations revealed that nitrogen doping could enhance the adsorption energy between CO 2 and biochar. This improvement in adsorption performance was more pronounced with higher nitrogen content. In this work, not only N-doped biochar with excellent CO 2 adsorption performance was prepared from waste biomass, but also the promotion mechanism of N-doped was revealed in detail by combining theoretical calculations and experiments.
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Peptide Science
·
2026
·Vol. 118
·期 2
·e70024
·
IF 1.7
Rongmao Qiu,Shuting Huang,Jinfeng Su,Xuanxuan Cao,Dechan Lu
Collagen, the principal structural protein in mammals, adopts a right-handed triple helix composed of three left-handed polyproline-II helical polypeptide chains featuring repeating Gly-Xaa-Yaa tripeptide motifs. Positions Xaa and Yaa frequently contain charged amino acids, which can form salt bridges to stabilize the collagen triple-helical conformation and fibril formation. Over the past decades, researchers have exploited the charged amino acids to engineer salt bridges for constructing stable collagen-based biomaterials. However, the use of amino acid analogues to form salt bridges remains largely unexplored. Herein, we report for the first time the incorporation of charged N -gly residues into host-guest collagen mimetic peptides (CMPs) to establish salt bridges. Among these, the EGNap CMP exhibited the highest T m value of 48.2°C, marginally lower than that of the OGP sequence. Molecular modeling indicates that the N -gly can form salt bridges with the amino acid, but the distance of these salt bridges is greater than that of KGD. These findings establish a foundational strategy for leveraging N -gly-mediated electrostatic interactions in collagen engineering. Graphical Substitution of an N-gly residue at the Xaa position and an amino acid residue with the opposite charge at the Yaa position in a collagen mimetic peptide results in weaker salt bridges than in the KGD sequence but stronger than DGK, destabilizing the triple helix.
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Nature Protocols
·
2026
·
IF 16
Wu Yongmeng,Liu Xinyu,Huang Yanmei,Meng Nannan,Zhang Bin
The construction of carbon‒nitrogen (C‒N) bonds is an essential transformation for synthesizing value-added organonitrogen compounds, including the raw materials for fertilizers, synthetic materials and pharmaceuticals. Electrocatalytic C‒N bond construction has emerged as an alternative strategy to traditional thermochemical routes, avoiding harsh and energy-intensive processes. This protocol describes an electrocatalytic C‒N bond construction strategy to synthesize organonitrogen from nitrogen oxides in water under ambient conditions, with a focus on several vital chemicals, such as urea, formamide, cyclohexanone oxime, amino acids and 15 N-labeled amino acids. Here, we provide detailed procedures for catalyst and reaction device design, electrosynthesis, product quantification and measurements for investigating the reaction mechanisms. Four catalysts, namely, vacancy-rich ZnO, core-shell Cu@Zn, AgRu alloy and low-coordination Ag, are synthesized as cathode catalysts. Two types of electrolyzers, an H-type cell and a flow cell, are used for the electrocatalytic reaction. Characterization techniques such as electrochemical in situ Raman spectroscopy, in situ attenuated total reflectance–Fourier transform infrared spectroscopy, ex situ electron paramagnetic resonance and scanning flow cell-differential electrochemical mass spectrometry have been adopted to study the reaction mechanism. The synthesis amount of urea is at the micromole level, while the synthesis amounts of formamide, cyclohexanone oxime and amino acids are at the millimole level. The catalyst synthesis protocol requires 0.5–1.5 d, the electrosynthesis requires ≤11 h and the in situ characterization requires 0.5–1.5 h.
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