JOURNAL OF CHEMICAL AND ENGINEERING DATA
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2022
·
IF 3.119
Yongjun Wu,Yong Xie,Hongwei Shi
In this work, the mole fraction solubility of rhein in 12 pure solvents including methanol, ethanol, n-propanol, isopropyl alcohol, 1-butanol, isobutyl alcohol, 1,4-dioxane, 2-butanone, cyclohexanone, acetone, acetonitrile, and N,N-dimethylformamide (DMF) at the temperature range from 283.15 K to 323.15 K was studied. The largest mole fraction solubility is observed in 1,4-dioxane (1.450 × 10–3) at 323.15 K, followed by in DMF (6.964 × 10–4), cyclohexanone (4.026 × 10–4), acetone (2.432 × 10–4), 2-butanone (2.009 × 10–4), 1-butanol (5.646 × 10–5), isopropyl alcohol (5.082 × 10–5), n-propanol (4.552 × 10–5), isobutyl alcohol (3.375 × 10–5), ethanol (3.798 × 10–5), methanol (3.083 × 10–5), and acetonitrile (1.655 × 10–5). The solubility first increases and then decreases with the increase of carbon chain length in alcohols. Through the analysis of 1,4-dioxane and DMF properties, the solute molecules should belong to weakly polar compounds, which is also reflected in the alcohols. However, for ketone solvents, the solubility decreases with the decrease of dipolarity/polarizability. This may be caused by the joint action of the solvent cavity term effect and hydrogen bonds. The largest relative average deviation (RAD) from the data is no more than 5%, which suggests that the calculated solubility data using the modified Apelblat model and λh model agreed very well with the experimental ones for each solvent. Compared with the values reported by Cheng and co-workers, there is an increase of 87.61-fold of solubility between 1,4-dioxane and acetonitrile at 323.15 K. Hence, the solubility data achieved in the present work could be very useful for the purification and crystallization of rhein.
研究领域:
药理学
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物理化学
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DOI
高影响因子
Science Bulletin
·
2022
·
IF 20.577
Kunhao Liu,Chao Yang,Ruilin Wei,Xingyu Ma,Chen Peng,Zhengzheng Liu,Yangshen Chen,Yaqin Yan,Miao Kan,Yaoyue Yang,Gengfeng Zheng
Although many catalysts have been reported for the CO 2 electroreduction to C 1 or C 2 chemicals, the insufficient understanding of fundamental correlations among different products still hinders the development of universal catalyst design strategies. Herein, we first discover that the surface *CO coverage is stable over a wide potential range and reveal a linear correlation between the partial current densities of CH 4 and C 2 products in this potential range, also supported by the theoretical kinetic analysis. Based on the mechanism that *CHO is the common intermediate in the formation of both CH 4 (*CHO → CH 4 ) and C 2 (*CHO + *CO → C 2 ), we then unravel that this linear correlation is universal and the slope can be varied by tuning the surface *H or *CO coverage to promote the selectivity of CH 4 or C 2 products, respectively. As proofs-of-concept, using carbon-coated Cu particles, the surface *H coverage can be increased to enhance CH 4 production, presenting a high CO 2 -to-CH 4 Faradaic efficiency ( FE CH 4 ∼52%) and an outstanding CH 4 partial current density of –337 mA cm −2 . On the other hand, using an Ag-doped Cu catalyst, the CO 2 RR selectivity is switched to the C 2 pathway, with a substantially promoted FE C 2 of 79% and a high partial current density of –421 mA cm −2 . Our discovery of tuning intermediate coverages suggests a powerful catalyst design strategy for different CO 2 electroreduction pathways.
研究领域:
化学
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材料科学
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催化反应
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DOI
PubMed
高影响因子
MOLECULES
·
2022
·Vol. 27
·期 16
·5185
·
IF 4.927
Haitian Fang,Huiling Zhang,Xiaobo Wei,Xingqian Ye,Jinhu Tian
Fruits of six varieties of young citrus cultivated in China were collected for phytochemical composition analysis and antioxidant activity determination. The phenolic acids, synephrine, flavone, and flavanone were analyzed using HPLC, and the total phenolic content and antioxidant capacity were determined by Folin-Ciocalteu, Ferric ion reducing antioxidant power (FRAP), 2,2- 1,1-diphenyl-2-picrylhydrazyl (DPPH), and 2,2′-azino-bis-3-ethylbenzthiazoline-6-sulphonic acid (ABTS) analysis. The results indicated that Ougan variety had the highest total phenolic content (125.18 GAE mg/g DW), followed by the Huyou variety (107.33 mg/g DW), while Wanshuwenzhoumigan variety had the lowest (35.91 mg/g DW). Ferulic acid was the most dominant soluble phenolic acid in the selected young citrus, followed byp-coumaric acid andp-hydroxybenzoic acid, whereas nobiletin and tangeretin were the most abundant flavones in the Ponkan, Ougan, and Wanshuwenzhoumigan varieties. Antioxidant capacity that measured by ABTS, FRAP, and DPPH showed similar trends and was positively correlated with the total phenolic and total flavonoid contents (p< 0.05). Considering the high content of phenolics in the young fruits of Ougan and Huyou variety, those two varieties might be potential resources for extracting phytochemicals for health promotion.Keywords:young citrus;phenolic acids;flavonoids;antioxidant activity;correlation
研究领域:
植物化学
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食品科学
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营养学
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DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2024
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IF 5.3
Yijian Zhang,Kexin Jiao,Jianliang Zhang,Xiaoyue Fan,Shanchao Gao
The viscosity of Fe C Cr melt affects the mass transfer behavior during steelmaking processes. Reasonable regulation of viscosity can improve production efficiency. There is a close relationship between melt viscosity and structure. Therefore, it is of great theoretical significance to analyze the correlation between viscosity and structure of chromium-containing iron melt for the optimization of the whole metallurgical process. This study experimentally investigated the viscosity of Fe C Cr melt and utilized molecular dynamics simulation to analyze the formation and growth behavior of atomic clusters, revealing the correlation mechanism between structure and viscosity. As the Cr content increased from 11 % to 13 %, the melt viscosity increased by 10.05 %. At a temperature range from 1773 K to 1473 K, the viscosity reached a maximum of 15.5 mPa·s, representing a 40.9 % increase. Simulation results indicated that Cr C clusters within the melt act as intermediaries, connecting with Cr Fe and Fe C clusters to form Fe Cr C clusters. The key influence of increased Cr content on viscosity lies in promoting the generation of Fe Cr C multicomponent clusters, while the key influence of temperature reduction lies in promoting cluster growth. With the increase in Cr content, the number of clusters at 1773 K increased from 154 to 175, and the average volume of clusters increased from 212 Å 3 to 224 Å 3 . When the temperature decreased from 1773 K to 1473 K, the number of clusters increased by 51.2 %, and the average volume of clusters increased by 18.75 %. In comparison, the thermal state change had a greater impact on clusters, where temperature reduction led to rapid cluster growth, reduction of free volume within the melt, and ultimately resulted in increased viscosity due to the combined effects.
研究领域:
冶金学
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材料科学
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DOI
高影响因子
CHEMOSPHERE
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2023
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IF 8.8
Jin J. Li,Ya X. Yue,Jie F. Jiang,Sheng J. Shi,Hui X. Wu,Yuan H. Zhao,Fei F. Che
Antibiotics have received much attention owing to their ecotoxicity toward nontarget aquatic creatures. However, the mode of action (MOA) of toxicity against nontarget organisms is unclear in some aquatic organisms. In this study, the comparison of toxicities through interspecies correlations, excess toxicity calculated from toxicity ratio, and quantitative structure-activity relationship (QSAR) was carried out to investigate the MOAs for 14 antibiotics among Daphnia magna , Vibrio fischeri, and Pseudokirchneriella subcapitata . The results showed that interspecies toxicity correlations were very poor between any two of the three species for the 14 antibiotics. The toxicity ratio revealed that most antibiotics exhibited excess toxicity to algae and Daphnia magna but not to V. fischeri , demonstrating that some antibiotics share the same MOA, but some antibiotics share different MOAs among the three different levels of species. P. subcapitata was the most sensitive species, and V. fischeri was the least sensitive species. This is because of the differences in the biouptake and interactions of antibiotics with the target receptors between the three different trophic levels of the species. Molecular docking simulations suggested that the toxicity of antibiotics depends highly on their interactions with target receptors through hydrogen bonds , electrostatic or polar interactions, π bond interactions, and van der Waals forces . QSAR models demonstrated that hydrogen bonding and electrophilicity/nucleophilicity play key roles in the interaction of antibiotics with different receptors in the three species. The toxic mechanisms of antibiotics are attributed to the interactions between electrophilic antibiotics and biological nucleophiles , and hydrogen-bond interactions. These results are valuable for understanding the toxic mechanisms and MOA of the three different levels of species.
研究领域:
生态毒理学
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环境科学
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DOI
PubMed
高影响因子
Metabolites
·
2025
·Vol. 15
·期 2
·106
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IF 3.7
Yuqing Zhang,Jinhui Zhao,Hui Zhao,Xin Lu,Xueni Jia,Xinjie Zhao,Guowang Xu
Background:Metabolomics serves as a very useful tool for elucidating disease mechanisms and identifying biomarkers. Establishing reference intervals (RIs) of metabolites in a healthy population is crucial to the application of metabolomics in life sciences and clinics.Methods:We enrolled 615 healthy Chinese adults aged between 21 and 85 years. Their health status was ascertained through clinical examinations, biochemical parameters, and medical history. Targeted metabolomics and lipidomics analyses were applied to quantify 705 metabolites and lipids in the serum, establishing RIs and investigating the effect of sex and age on the metabolome and lipidome.Results:This study is the first large-scale effort in China to establish RIs for metabolites in the apparently healthy population. We found that most of the sex-related metabolites, including amino acids, acyl-carnitines and triacylglycerols, had higher concentrations in males, while the other sex-related lipids showed higher concentrations in females. Most of the age-related metabolites increased with age, including those associated with protein synthesis, nitric oxide synthesis, energy metabolism, and lipid metabolism.Conclusions:This study gives the reference intervals of the healthy Chinese metabolome and lipidome and their relationship with sex and age, which facilitates life sciences and precision medicine, especially for disease research and biomarker discovery.
研究领域:
生物化学
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医学
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代谢研究
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DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
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2025
·Vol. 26
·期 8
·3735
·
IF 4.9
Xiyuan Liu,Zhaoze Ni,Jing Zhang,Xiaoyan Lin,Chenxin Wu,Yuyang Wu,Lingqin Dong,Zongduan Zhang,Zai-Long Chi
The retinal pigment epithelium (RPE) serves as a critical guardian of subretinal homeostasis, with its dysfunction implicated in major retinal pathologies, including age-related macular degeneration (AMD) and retinitis pigmentosa. While cellular senescence has emerged as a key driver of RPE degeneration, the molecular mechanisms underlying this process remain incompletely defined. Emerging evidence implicates dual-specificity phosphatase 4 (DUSP4) in cellular stress responses through its antioxidant and anti-inflammatory capacities, yet its role in RPE pathophysiology remains unexplored. Our study reveals a compensatory increase in DUSP4 expression during AMD-associated RPE senescence. To functionally characterize this observation, we knocked down DUSP4 in the RPE of mice via subretinal injection of AAV-shDUSP4. In a sodium iodate-induced dry AMD model, mice with DUSP4 knockdown presented more severe visual impairment than control mice did. To further investigate the molecular mechanism, stable DUSP4-knockout cell lines were constructed via CRISPR/Cas9 technology. The high expression of senescence markers in the DUSP4-knockout cell lines was reversed by DUSP4 overexpression. Furthermore, DUSP4 coordinates the modulation of cell cycle, stress response, and pro-inflammatory signaling by inhibiting the p53, p38, and NF-kB pathways. These findings establish DUSP4 as a multi-functional regulator of RPE senescence. Our work not only elucidates a novel DUSP4-dependent mechanism in AMD pathogenesis but also highlights its therapeutic potential for preserving RPE function in AMD.
研究领域:
眼科学
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分子生物学
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细胞生物学
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DOI
PubMed
高影响因子
LWT-FOOD SCIENCE AND TECHNOLOGY
·
2025
·
IF 6.6
Dezhi Shi,Jing Ji,Yue Wang,Lirong Lu,Shaohui Zhong,Zhifeng Tang,Yunyu Zhang,Wufeng Gao,Meng Cao,Yang Hu,Yunfeng Zheng,Shiwen Huang,Jianming Cheng
The industrial enrichment of fat-soluble compounds is a common challenge, which is also present in Piper wallichii (Miq.) Hand.-Mazz. (PWH). The stem of PWH is rich in amide alkaloid substances, although enrichment methods have been available for total amide alkaloids, their water-insoluble character has not yet been addressed by a green and efficient method. We have elaborated the adsorption characteristics of pellitorine and futoamide on macroporous resins. Synchronization of concentration and adsorption was used to solve the critical problem of enrichment on macroporous resins with lipid-soluble compounds that tend to clog the resin columns during the enrichment process. Fifteen batches of PSA (amide alkaloids of PWH) were prepared from PWH collected from multiple origins, and multidimensional fingerprints were established in combination with multivariate statistical analysis to evaluate the consistency and variability of the compounds in multiple batches. Then, the fingerprints were correlated with their corresponding antioxidant activities to identify the pharmacodynamic compounds, thus clarifying the key compounds. Finally, compound separation was performed to verify the accuracy of the antioxidant activity of the key compounds and fingerprint-efficacy correlation model. HP-20 macroporous adsorbent resin has optimal adsorption and desorption which was selected for the enrichment of PSA. The adsorption of PSA, including futoamide and pellitorine, on the HP-20 resin was consistent with the Pseudo-second order kinetic model and Langmuir isotherm model, and this adsorption was a spontaneous exothermic entropy increase mechanism. The on-column adsorption process was optimized to solve the phenomenon that the precipitation of fat-soluble amides were easy to block the glass column during the enrichment process of the macroporous adsorption resin, and the effective enrichment of PSA was achieved. The content of pellitorine and futoamide was 13.95 g/100g and 3.11 g/100g in prepared samples respectively. The percentage of PSA was more than 50 g/100g. Seventeen differentiated compounds were screened by multivariate statistical analysis, antioxidant activity of 4 individual compounds isolated by fingerprint-efficacy correlation such as pellitorine were validated. The present study provided a more effective method for the enrichment of PSA, and initially elucidated the active compounds of the antioxidant activity of PWH, which will establish the basis for the industrialization of PSA in the future.
研究领域:
植物化学
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药理学
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分析化学
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产品关联
DOI
高影响因子
Photodiagnosis and Photodynamic Therapy
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2024
·
IF 3.1
Jian-Feng Zhao,Chen Yang,Jie Zhou,Hai-Yan Zhang,Yu Geng
Purpose To assess the variability and correlation of ocular biometric parameters in eyes with cataracts and examine their association with age and gender. Methods A retrospective analysis was performed on biometric data from 7,458 eyes without retinal pathologies, using an optical biometer equipped with low-coherence reflectometry technology. Pearson's correlation coefficients (r) were used to evaluate the relationships between age, gender, and various ocular parameters, including axial length (AL), anterior chamber depth (ACD), lens thickness (LT), central corneal thickness (CCT), corneal refractive power (Km), and white-to-white (WTW) measurement. Results The mean AL was 23.82 ± 1.83 mm (SD). Among the study cohort, 8.0 % (593 eyes) were categorized as having short AL (AL ≤ 22 mm), 60.5 % (4,520 eyes) as having normal AL (22 mm < AL ≤ 24 mm), 21.2 % (1,579 eyes) as having long AL (24 mm < AL ≤ 26 mm), and 10.3 % (766 eyes) as having a AL (> 26 mm). The mean age of the cohort was 64.18 ± 14.95 years (range: 18 - 98 years), with males averaging 56.53 ± 13.88 years and females averaging 72.19 ± 11.41 years. Mean values for ACD, LT, Km, CCT, WTW, and angle kappa were found to vary with both age and gender. Males demonstrated significantly longer AL, deeper ACD, thicker LT, larger WTW, and lower Km compared to females ( P < 0.05). Although males exhibited a greater anterior segment length (ASL), this difference did not reach statistical significance ( P > 0.05). No significant correlation was found between ACD and AL in the short and long AL groups, while a positive correlation was observed in the normal and long AL groups. Additionally, LT demonstrated a negative correlation with AL in the normal AL group but a positive correlation in the long AL group. Conclusions Cataracts develop at a greater age in female patients than in males. Ocular biometric parameters, including ACD, LT, CCT, Km, and (WTW) measurement, are influenced by age and gender. Lens thickness is the primary factor affecting ACD, though CCT, Km, and WTW also play significant roles. Furthermore, a negative correlation between AL and LT was identified, with variations depending on AL classification.
研究领域:
眼科
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生物医学工程
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临床研究
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老年医学
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屈光手术
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DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2021
·
IF 2.694
Yang Cong,Cunbin Du,Meng Wang,Zhouyu Jiang,Mingliang Wang
In this work, the phase equilibrium solubility of 5-fluorocytosine (5-FC) in dimethyl sulfoxide (DMSO), N,N-dimethylformamide (DMF), 1-butanol, acetonitrile, 1-propanol, 1,4-dioxane, acetone, ethyl acetate, 2-propanol, 2-butanone, and mixture systems (DMSO + 2-propanol and DMF + 2-propanol) at a series of temperatures (283.15–323.15 K) is determined, and model correlation, solvent effect, and preferential solvation analysis are researched. The solubility of 5-FC is related to temperature, which decreases with decreasing temperature. For monosolvent systems, the mole solubility order is DMSO > DMF > 1-butanol > 1-propanol > 2-propanol > acetone > 2-butanone > 1,4-dioxane > acetonitrile > ethyl acetate. The solvent effect has been studied in monosolvents, hydrogen-bonding acceptor (HBA) interactions and nonspecific dipolarity/polarizability interactions favor dissolution, and solvent self-cohesiveness is not beneficial to dissolution. For two mixture systems, the mole solubility of 5-FC in DMSO + 2-propanol solvent systems is higher than that in DMF + 2-propanol solvent systems. A dimensionless parameter (δ) is defined to observe the deviation from ideality of mixed solvents whose values are all greater than zero. The equilibrium constant of the solvent exchange process (Kps) can be used to evaluate the preferential solvation of 5-FC. DMSO or DMF dissolves 5-FC in the local region around 5-FC preferentially. The equilibrium solubility data is correlated by four correlation models (modified Apelblat, λh, CNIBS/R-K, and Jouyban–Acree models). The greatest relative average deviation (RAD) and root-mean-square deviation (RMSD) values are 2.01% and 11.87 × 10–5 in pure solvent systems and 2.20% and 5.99 × 10–5 in mixture systems, respectively. These four models show excellent correlation with the experimental solubility data.
研究领域:
药理学
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化学
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产品关联
DOI
高影响因子
Foods
·
2022
·Vol. 11
·期 21
·3339
·
IF 5.561
Xu Zhang,Xinshe Li,Yunhao Zhao,Qiang Wu,Yong Wan,Yougui Yu
Endogenous peptides in Chinese baijiu have been recently reported. However, little information is available on their correlation with the main flavor substances. One hundred and forty-six peptides, consisting of more bitter amino acids and key amino acids responsible for bioactivity, were identified in tail liquor using liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS). Additionally, the content of endogenous peptides increased gradually with distillation time, showing a high negative correlation with total esters (r= −0.929) and total alcohol (r= −0.964) but presented a moderate positive correlation with the total acid content (r= 0.714). The results of the correlation analysis between them were further proved by molecular docking, which showed that these endogenous peptides in baijiu interacted with the main flavor substances via hydrogen bonds. This study clarifies the dynamic changes of endogenous peptides during distillation and provides a theoretical reference for the relationship between these peptides and the main flavor substances.Keywords:soy sauce aroma style baijiu;endogenous peptide;flavor substance;correlation;molecular docking
研究领域:
食品科学
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生物化学
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产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2023
·Vol. 28
·期 20
·7012
·
IF 4.6
Jingjing Yu,Xiaohui Yu,Lili Shi,Wei Liu
Advanced glycation end products (AGEs) and heterocyclic amines (HAs) are two kinds of important harmful products formed simultaneously during the thermal processing of proteinaceous food. In this paper, the effect of roasting conditions on the formation of AGEs and HAs, as well as active carbonyl intermediates in common peanut (C−peanut) and high-oleic acid peanut (HO−peanut) was studied simultaneously for the first time. In general, with the increase in roasting temperature (160–200 °C) and time, the contents of AGEs, HAs and active carbonyl intermediates (i.e., glyoxal (GO) and methylglyoxal (MGO)) significantly increased in peanuts. Four kinds of HAs (i.e., AαC, DMIP, Harman and Norharman) were observed in roasted peanuts, of which Harman and Norharman accounted for about 93.0% of the total HAs content after roasting for 30 min at 200 °C. Furthermore, a correlation analysis among AGEs (i.e.,Nε-(1-Carboxymethyl)-L-lysine (CML) andNε-(1-Carboxyethyl)-L-lysine (CEL)), HAs, GO and MGO was conducted. Most of these compounds showed an excellent positive linear relationship (p≤ 0.001) with each other. The evident increase in GO and MGO contents implied an increase in not only the content of AGEs but also HAs. However, contents of AGEs and HAs showed no significant difference between roasted HO−peanut and C−peanut. This study would provide a theoretical basis for simultaneously controlling the levels of AGEs and HAs in thermal processed peanut foods.Keywords:advanced glycation end products;heterocyclic amines;peanut;roasting;correlation analysis
研究领域:
食品科学
·
营养学
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产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）