Nutrients
·
2017
·Vol. 9
·期 12
·1301
·
IF 3.55
Yajing Fang,Weiwei Cao,Mengmeng Xia,Siyi Pan,Xiaoyun Xu
Flavonoids exhibit a broad range of biological activities. However, poor absorption of some flavonoids is a major limitation for use of flavonoids as nutraceuticals. To investigate the structure requirements for flavonoids intestinal absorption, transepithelial transport and cellular accumulation (CA) of 30 flavonoids were determined using the Caco-2 cell monolayer. The bilateral permeation of five types of flavonoids followed the order: flavanones ≥ isoflavones > flavones ≥ chalcones > flavonols. The concentration of flavonoids accumulated in cells did not correlate with cell penetration since the correlation coefficient between the apparent permeability coefficient (Papp) and their corresponding CA was poor (R2< 0.3). Most flavonoids exhibited a ratio of 0.8–1.5 forPapp A to B/Papp B to A, suggesting passive diffusion pathways. However, luteolin, morin and taxifolin may involve the efflux mechanisms. The quantitative structure-permeability relationship (QSPR) study demonstrated that the intestinal absorption of flavonoids can be related to atomic charges on carbon 3′ (QC3′), molecule surface area (SlogP_V3), balance between the center of mass and position of hydrophobic region (vsurf_ID1) and solvation energy of flavonoids (E_sol). These results provide useful information for initially screening of flavonoids with high intestinal absorption.Keywords:Caco-2;flavonoids;intestinal absorption;permeability;QSPR
研究领域:
药理学
·
营养学
✓ 已验证
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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2017
·
IF 1.754
Xiuqing Zhang,Ting Liu,Xiaohui Fan,Ni Ai
In silico modeling of blood-brain barrier (BBB) permeability plays an important role in early discovery of central nervous system (CNS) drugs due to its high-throughput and cost-effectiveness. Natural products (NP) have demonstrated considerable therapeutic efficacy against several CNS diseases. However, BBB permeation property of NP is scarcely evaluated both experimentally and computationally. It is well accepted that significant difference in chemical spaces exists between NP and synthetic drugs, which calls into doubt on suitability of available synthetic chemical based BBB permeability models for the evaluation of NP. Herein poor discriminative performance on BBB permeability of NP are first confirmed using internal constructed and previously published drug-derived computational models, which warrants the need for NP-oriented modeling. Then a quantitative structure−property relationship (QSPR) study on a NP dataset was carried out using four different machine learning methods including support vector machine, random forest, Naïve Bayes and probabilistic neural network with 67 selected features. The final consensus model was obtained with approximate 90% overall accuracy for the cross-validation study, which is further taken to predict passive BBB permeability of a large dataset consisting of over 10,000 compounds from traditional Chinese medicine (TCM). For 32 selected TCM molecules, their predicted BBB permeability were evaluated by in vitro parallel artificial membrane permeability assay and overall accuracy for in vitro experimental validation is around 81%. Interestingly, our in silico model successfully predicted different BBB permeation potentials of parent molecules and their known in vivo metabolites. Finally, we found that the lipophilicity, the number of hydrogen bonds and molecular polarity were important molecular determinants for BBB permeability of NP. Our results suggest that the consensus model proposed in current work is a reliable tool for prioritizing potential CNS active NP across the BBB, which would accelerate their development and provide more understanding on their mechanisms, especially those with pharmacologically active metabolites.
研究领域:
药物化学
·
计算生物学
·
中药学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF MEMBRANE SCIENCE
·
2018
·
IF 6.578
Chuang Yu,Haiyan Li,Xiru Zhang,Zhenhua Lü,Sanchuan Yu,Meihong Liu,Congjie Gao
In this study, the novel technique, namely interfacial polymerization (IP) coupled with surface amidation, was proposed to fabricate polyamide thin-film composite (TFC) membranes for improved reverse osmosis performance. TFC membrane with loose polyamide separation layer was firstly prepared through conventional IP process. Surface amidation was then performed through covering the surface of the loose polyamide layer with aqueous 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) solution. Amidation reaction between the free carboxylic and amino groups on membrane surface was confirmed through ATR-FTIR and XPS analyses. Permeation tests revealed that the step of surface amidation could effectively improve the ability of membrane rejection to solute, showing significant increases of NaCl, NaNO 3 and glycerol rejections from about 96.4%, 90.5% and 78.4% to 97.8%, 93.7% and 91.3%, respectively. The water permeability of the membrane obtained via IP followed with surface amidation was at least 22.3% higher than the membrane of the same NaCl rejection obtained via conventional IP process. Thus, the method developed was attractive for the fabrication of TFC reverse osmosis membranes with improved permeability to water and rejection ability to solutes. Additionally, the step of surface amidation of present work can be potentially applied to the in-situ rejuvenation of used polyamide reverse osmosis membranes.
研究领域:
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
Environmental Technology & Innovation
·
2023
·
IF 7.1
Jiashu Liu,Lin Zhao,Yihan Li,Menglu Huang,Xuejiao Tong,Liang Chen,Peizhe Sun,Yongkui Yang
Benzo(a)pyrene (BaP) is a common soil pollutant that is difficult to remove from low-permeability soil. The effects of cosolvent and soil permeability on electrokinetic (EK) + persulfate (PS) remediation of BaP are not well understood. This study investigated BaP removal in two soil types of different low permeabilities (low: Soil-L; much lower: Soil-ML) under different types and concentrations of cosolvent-enhanced EK+PS remediation. In Soil-ML, BaP removal varied significantly, reaching up to 86.6% under EK+PS+ 5% hydroxypropyl-beta-cyclodextrin (HPCD) treatment. Compared to EK+PS alone, the promoting effect of HPCD on EK+PS increased with increased concentrations of HPCD; however, adding 1% Tween 80 (TW 80) suppressed BaP removal by 2.5–10.5% in the soil compared with that under EK+PS alone. The inhibition was further enhanced at 10% TW 80, with an average BaP removal of 36.2%. In contrast, in Soil-L, BaP removal was higher than in Soil-ML under EK+PS alone (additional 4.4–22.5%). Adding HPCD slightly inhibited BaP removal and adding 1% TW 80 had a slightly positive effect. PS migration (measured S 2 O 8 2- ) was impeded because of the low electroosmotic flow generated in Soil-ML, with higher clay, silt, and bound water contents. Overall, this study provides valuable insights into the EK remediation of polycyclic aromatic hydrocarbons in low-permeability soils.
研究领域:
环境科学
·
土壤化学
·
污染控制
✓ 已验证
产品关联
DOI
高影响因子
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
·
2022
·
IF 7.926
Jun Ma,Yuanyuan Wang,Hang Xu,Mingmei Ding,Li Gao
Per- and polyfluoroalkyl substances (PFAS) are a class of ‘forever chemicals’ that have become a global concern owing to their innate chemical stability on humans and water resources. The separation of PFAS from water resources via membrane technologies are facing huge challenge. High permeance and rejection membrane are required for PFAS. To achieve this goal, herein, we propose an MXene-reinforced interfacial polymerization of negatively charged polyamide (PA) membranes for high rejection of short-chain PFAS. The morphologies and chemical properties were systematically investigated for the fabricated membrane. Attributed to the hydrophilic of MXene , the permeance of MXene-PA membranes increased without sacrificing rejection. Density functional theory (DFT) calculations and various experiments elucidated in detail the underlying mechanism of the interactions between the membrane and PFAS. The enhanced electrostatic interaction and hydrogen bonding leaded to increased PFAS rejection and permeance. Therefore, the MXene-regulated PA membrane effectively solved the trade-off between the selectivity and permeability. This work shows that MXene-regulated interfacial polymerization techniques can be used to tailor the effectiveness of PA nanofiltration membranes to overcome the trade-off phenomenon and pave the way for solving the crisis of short-chain PFAS.
研究领域:
环境科学
·
材料科学
✓ 已验证
DOI
高影响因子
CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2022
·
IF 3.898
Xi Zhang,Xiaodong Wang,Wei Huang
In industry, ethylene (C 2 H 4 )/propylene (C 3 H 6 ) separations are usually performed by a cryogenic process, which is energy intensive. Membrane separation technology is an alternative separation process that saves energy and is efficient. In this study, blend membranes were prepared by doping polyethylene glycol (PEG600) into a poly(ether-block-amide) (Pebax® 2533) matrix and were used to separate the C 2 H 4 /C 3 H 6 mixture. The PEG 600 and Pebax® 2533 polymers have good compatibility because they share hydrogen bonds. The addition of PEG600 is conducive to the hydrophilicity and the free volume of blend membranes, and it is also conducive to the solubility of C 2 H 4 and C 3 H 6 in the membranes, which improves the ability of the membranes to separate this gas pair. The Pebax® 2533/PEG600 blend membrane with 15% (mass) PEG600 showed the highest separation performance in our investigated membranes, with a C 3 H 6 /C 2 H 4 selectivity of 8.9 and a C 3 H 6 permeability of 196 barrer (1 barrer = 1.33 × 10 14 m 3 (STP)·m·m −2 ·s −1 ·kPa −1 ) at 238 K and 0.2 MPa, which is higher than that of the Pebax® 2533/NaY-6% (mass) membrane ( α C 3 H 6 /C 2 H 4 =6.5, P C 3 H 6 =211 barrer) reported in our previous work. It is confirmed that incorporating PEG600 into the Pebax® 2533 matrix to fabricate blend membranes is an efficient strategy for separating light olefins .
研究领域:
化学工程
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
CHEMOSPHERE
·
2021
·
IF 7.086
Yan Cao,Linfeng Zhang,Yingxue Geng,Yingjie Li,Qun Zhao,Jianhong Huang,Ping Ning,Senlin Tian
Polycyclic aromatic hydrocarbons (PAHs) can penetrate and accumulate in the pulmonary surfactant (PS) membranes, leading to abnormalities of biological macromolecules and the destruction of membrane structure and properties. In the present study, the bioavailability , apparent permeability, effective permeability and residual coefficient of 10 PAHs on PS membrane was assessed by the parallel artificial membrane permeability assay (PAMPA). The influence of various forces on permeability is obtained by analyzing the correlation between parameters and physicochemical properties . Research shows that octanol-water partition coefficient ( K ow ) cannot directly predict permeability, and permeability has no significant relationship with polarity. Dispersion, induction, coupling/polarization promote permeation, while hydrogen bonded acid and n-n electron pair inhibit permeation. Further surface pressure-area (π-A) isotherms test and Brewster angle microscope observation manifested that there are huge differences in the transmembrane ability and effects on the membrane of PAHs with different structures. This work has considerable significance that will help to evaluate the bioavailability and human health risk of PAHs.
研究领域:
环境科学
·
毒理学
·
生物物理学
·
化学
✓ 已验证
DOI
高影响因子
AICHE JOURNAL
·
2020
·Vol. 67
·期 6
·e17173
·
IF 3.519
Liang Shen,Ming Yi,Susilo Japip,Chao Han,Lian Tian,Cher Hon Lau,Yan Wang
In this study, we deployed a modified interfacial polymerization process to incorporate multifunctional crown ethers (CEs) into thin-film composite (TFC) polyamide membranes. CE additives acted as both the phase-transfer catalyst and co-solvent to facilitate the diffusion of amine monomers into the organic phase via interacting with amine monomers (form the host-guest inclusion complex), and enhanced the free volume content of the selective layer, therefore facilitating water transport and inhibiting the diffusion of salt ions. Various characterization techniques were employed to elucidate the modification mechanism as a function of CE chemical and physical properties on the microstructure of resultant TFC membranes and consequently separation performances. Compared to TFC membranes produced from traditional interfacial polymerization method, CE-modified membranes exhibited a 146% water flux enhancement and 59% lower reverse salt fluxes with a suitable draw solution. CE-modified membranes also showed the improved antifouling behavior and chemical stability in various harsh conditions.
研究领域:
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2020
·
IF 3.209
Baolin Wang,Yimeng Lu,Rong Wang,Shumeng Liu,Xiaolong Hu,Hao Wang
Amentoflavone, a kind of biflavonoid existing in several medicinal plants such as Selaginella moellendorfi and Gingko biloba , possesses anti-inflammatory, antioxidant, anti-virus, anti-tumor activities. In the present study, a new reliable and sensitive UHPLC-ESI-MS/MS method was developed to determine the permeability of amentoflavone under different conditions, and its metabolites in Caco-2 cells were identified by means of UHPLC-Q-TOF-MS/MS method. The results showed that amentoflavone could be considered as a compound with moderate intestinal absorption in Caco-2 cell model and its absorption characteristics might be involved in paracellular passive penetration and clathrin-mediated endocytosis with no participation of efflux transporters. Eight metabolites of amentoflavone were identified in Caco-2 cell model, indicating that the main metabolic pathways were oxidation, reduction, methylation and glucuronide conjugation. This study can provide valuable evidence for an in-depth understanding of absorption mechanism and transformation of amentoflavone in the intestine.
研究领域:
药理学
·
分析化学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
CERAMICS INTERNATIONAL
·
2022
·
IF 5.532
Jiguang Huang,Haiping Chen,Tian Zhou,Run Qi,Heng Zhang
Coal fly ash (CFA) is a promising substitute material in ceramic membrane fabrication to address the high membrane cost issue. However, supports prepared with CFA usually have wide pore size distributions , leading to difficulties in fabricating separation layers. This study focused on overcoming the selectivity-permeability trade-off of membranes based on the CFA support. Five different sizes of alumina powders were adopted to optimize the particle size for separation layer preparation. The membrane prepared using the powder with mean particle size of 1.11 μm under 1150 °C sintering had the best comprehensive performance. The mean pore size was 161 nm and the permeability was 879.71 L/(m 2 ∙h∙bar). Membranes with smaller coating particles had defects because of the particle penetration while membranes with larger particles showed little pore size difference with the support. This work offers opportunities to broaden the application of low-cost CFA membranes.
研究领域:
材料科学
·
环境工程
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MEMBRANE SCIENCE
·
2021
·
IF 8.742
Xilu Hong,Zong Lu,Yali Zhao,Luxi Lyu,Li Ding,Yanying Wei,Haihui Wang
As one of the green, renewable, and clean energy resources, hydrogen is widely developed and utilized throughout the world. Highly efficient membrane separation for hydrogen production is required to give promising gas permeance with enough H 2 selectivity. The membranes are desired to be produced in large-scale, fast and facile methods. Here we report for the first time a kind of freestanding MXene-ZIF-8 dual-layered membrane for hydrogen separation. Fast synthesis of such membranes is realized by combining electrophoretic deposition (EPD) and fast current-driven synthesis (FCDS), achieving the assemble of MXene layer and growth of ZIF-8 layer, respectively, overcoming the traditional time-consuming vacuum filtration methods and solvothermal synthesis . The MXene-ZIF-8 dual-layered membrane prepared within 20 min exhibits significantly improved gas separation performance, whose H 2 /CO 2 selectivity increases from 44 for the pristine MXene membrane to 77 with H 2 permeance of 5.97 × 10 −8 mol m −2 s −1 Pa −1 . This concept of structure design of membrane can also be extended to other dual-layered membranes, including various 2D nanosheet layers combined with different MOF layers.
研究领域:
材料科学
·
化学工程
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL ENGINEERING RESEARCH & DESIGN
·
2023
·
IF 3.9
Jiguang Huang,Haiping Chen,Jihao Yang,Ziwei Du,Heng Zhang,Zhaohao Li
Transport membrane condenser can efficiently recover water and heat from wet flue gas . Ceramic membrane is the heat and mass transfer medium in the process. However, the relationship between membrane property and the recovery performance is only partially reported based on current research state. This work focuses on the effects of permeability, material, and ceramic particle size of membrane on the water and heat recovery. Membranes were prepared from three different sizes of coal fly ash and an alumina powder. Water and heat recovery performances of the membranes are experimentally compared. Results indicate that increasing membrane permeability improves water and heat recovery because the resistance of heat and mass transfer is reduced. The alumina membrane performs 3–10% more water recovery than the coal fly ash-based membrane while thermal conductivity of the alumina membrane was 11.5 times that of the coal fly ash-based membrane. Increasing ceramic particle size shows two opposite effects on the water and heat recovery, promotion because of the permeability rising, and undermine because of the thermal conductivity reduction. Low-cost membranes with high permeability and high thermal conductivity are recommended in transport membrane condenser application.
研究领域:
环境科学
·
材料科学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）