Environmental Science-Processes & Impacts
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2021
·Vol. 23
·期 10
·1566-1577
·
IF 4.238
Cécilia Siri,Yang Liu,Thibault Masset,William Dudefoi,Dean Oldham,Matteo Minghetti,Dominique Grandjean,Florian Breider
The sorption of hydrophobic organic compounds (HOC) onto microplastics is relatively well reported in the literature, while their desorption remains poorly investigated, especially in biological fluids. The present study investigated the sorption and desorption of progesterone on polyethylene (PE), polypropylene (PP), and polystyrene (PS) microplastics. The sorption experiments showed that the equilibrium was reached in a few hours for all plastics. A sorption efficiency of 357.1 μg g−1 was found for PE and PS, and 322.6 μg g−1 for PP. Sorption experiments indicated that adsorption would certainly happen via surface sorption and a potentially pore-filling mechanism. The desorption was carried out in Simulated Gastric Fluid (SGF) and Simulated Intestinal Fluid (SIF), whose formulations were more complex than similar models reported so far. It has been found that the desorption was higher in SIF as compared to SGF, due to micelle formation in SIF promoting the pollutant solubilization. The sorption of pepsin onto microplastics has also been revealed, suggesting a competition between pollutants and pepsin for sorption sites and a potent reduction in pollutant solubilization. This study indicates that the ingestion of microplastics could be considered as an additional route of exposure to pollutants and therefore emphasizes pollutant bioavailability for aquatic organisms.
研究领域:
环境科学
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毒理学
·
生物医学
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DOI
PubMed
高影响因子
Nanoscale
·
2020
·Vol. 12
·期 46
·23578-23585
·
IF 6.895
Jinxing Chen,Qian Ma,Minghua Li,Weiwei Wu,Liang Huang,Ling Liu,Youxing Fang,Shaojun Dong
Although nanozymes overcome a series of shortcomings of natural enzymes, their wide applications are hampered due to their limited varieties. In this work, we propose a coenzyme-dependent nanozyme, a synergistic composite comprising zeolitic imidazolate frameworks encapsulated with polyethylenimine (PEI) and functionalized with a flavin mononucleotide (PEI/ZIF-FMN). The flavin mononucleotide (FMN) plays the role of a prosthetic group, and the positively charged NH2 groups in PEI readily provide the binding affinity to nicotinamide adenine dinucleotide (NADH), which facilitates the electron transfer from NADH to FMN and terminal electron acceptors (such as O2) with a greatly enhanced (80 times) catalytic performance. The integrated nanoparticle–coenzyme composite works as an NADH oxidase mimic and couples with dehydrogenases for the tandem enzymatic reaction. PEI/ZIF-FMN also mediated the electron transfer from NADH to cytochrome c (Cyt c), thereby exhibiting Cyt c reductase-like activity.
研究领域:
生物化学
·
纳米生物学
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DOI
PubMed
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2025
·
IF 6.2
Yuyang Liu,Yan Zhang,Minghao Liu,Sainan Yu,Zhenglin Tian,Wannan Li,Weiwei Han
Dipeptidyl peptidase-IV (DPP-IV) inhibitors play a critical role in the treatment of diabetes and metabolic diseases. This study combines computational simulations with experimental validation to identify peptides with potential DPP-IV inhibitory activity from wheat proteins. A peptide database was constructed through trypsin digestion simulation, and screening was performed using the ConPLex deep learning algorithm, leading to the identification of four promising peptides: TENEWK (Thr-Glu-Asn-Glu-Trp-Lys), NFVSER (Asn-Phe-Val-Ser-Glu-Arg), LDLPSK (Leu-Asp-Leu-Pro-Ser-Lys) and QHEQR (Gln-His-Glu-Gln-Arg). Experimental results showed that the IC50 values of these four peptides were 4.96 mM, 3.07 mM, 2.89 mM, and 4.18 mM, respectively, and they were all competitive DPP-IV inhibitors with significant inhibitory activity. Molecular dynamics (MD) simulations revealed the inhibitory mechanism by which inhibitory peptides led to the disappearance of the α-helix of the DPP-IV active center. Further tau-random accelerated molecular dynamics (tau-RaMD) simulations were used to calculate the binding residence time of each peptide, providing insights into their binding stability and key interacting residues. The combination of computational and experimental approaches significantly improved the accuracy and efficiency of screening peptides with DPP-IV inhibitory potential, providing a promising research foundation for developing peptide-enriched health foods.
研究领域:
生物化学
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计算生物学
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药理学
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食品科学
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DOI
PubMed
高影响因子
JOURNAL OF PHYSICAL CHEMISTRY B
·
2024
·
IF 2.8
Qi Duan,Zhicheng Ye,Kangfu Zhou,Feifei Wang,Cheng Lian,Yazhuo Shang,Honglai Liu
Transdermal behavior is a critical aspect of studying delivery systems and evaluating the efficacy of cosmetics. However, existing methods face challenges such as lengthy experiments, high cost, and limited model accuracy. Therefore, developing accurate transdermal models is essential for formulation development and effectiveness assessment. In this study, we developed a multiscale model to describe the transdermal behavior of active ingredients in the stratum corneum. Molecular dynamics simulations were used to construct lipid bilayers and determine the diffusion coefficients of active ingredients in different regions of these bilayers. These diffusion coefficients were integrated into a multilayer lipid pathway model using finite element simulations. The simulation results were in close agreement with our experimental results for three active ingredients (mandelic acid (MAN), nicotinamide (NIC), and pyruvic acid (PYR)), demonstrating the effectiveness of our multiscale model. This research provides valuable insights for advancing transdermal delivery methods.
研究领域:
药剂学
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生物医学工程
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化妆品科学
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DOI
PubMed
高影响因子
ACS Applied Materials & Interfaces
·
2023
·
IF 9.5
He Zhao,Cheng-an Tao,Shiyin Zhao,Xiaorong Zou,Fang Wang,Jianfang Wang
The development of very efficient bifunctional catalysts for the simultaneous detoxification of two kinds of the deadliest chemical warfare agents (CWAs), nerve agent and blister agent, is highly desirable. In this study, two porphyrin-based ligands [tetrakis(4-carboxyphenyl) porphyrin (TCPP) and protoporphyrin IX (PPIX)] are introduced into 2D Zr-1,3,5-tris(4-carboxyphenyl)benzene (BTB) metal–organic layers (MOLs), composed of six-connected Zr6 nodes and the tritopic carboxylate ligand BTB, by a solvent-assisted ligand incorporation method. The loads of TCPP and PPIX are 6.4 and 10.9 wt %, respectively. The detoxification of simulants of the nerve agent and the blister agent was conducted to investigate the catalytic activity of porphyrin-moiety-functionalized MOLs. The reaction half-life of optimal TCPP-functionalized MOL catalyzing the hydrolysis of a nerve agent simulant is only 2.8 min, meanwhile, the half-life of the selective catalytic oxidation of a blister agent simulant is only 1.2 min under LED illumination. More importantly, such a degradation half-life is only about 4 min under natural sunlight (∼60 mW/cm2). To our knowledge, TCPP-functionalized MOL is by far the most efficient catalyst for blister agent simulant degradation under solar light. Therefore, 2D ultrathin MOLs on demand appear to be a promising and efficient material platform for the development of bifunctional catalysts for CWA protection.
研究领域:
化学
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材料科学
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环境科学
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DOI
PubMed
高影响因子
LANGMUIR
·
2023
·
IF 3.9
Daiyun Xu,Xu Chen,Yongxiao Li,Zhidong Chen,Wanting Xu,Xinpei Wang,Yonghui Lv,Zhe Wang,Meiying Wu,Gang Liu,Junqing Wang
Nanodisc (ND)-forming membrane scaffold proteins or peptides developed from apolipoprotein A-I (apoA-I) have led to considerable promise in structural biology and therapeutic applications. However, the rationale and regularity characteristics in peptide sequence design remain inconclusive. Here, we proposed a consensus-based normalization approach through the reversed engineering of apoA-IΔ1–45 to design reconfigurable apoA-I peptide analogs (APAs) for tunable ND assembly. We present extensive morphological validations and computational simulation analyses on divergent APA-NDs that are generated by our method. Fifteen divergent APAs were generated accordingly to study the assembly machinery of NDs. We show that APA designs exhibit multifactorial influence in terms of varying APA tandem repeats, sequence composition, and lipid-to-APA ratio to form tunable diameters of NDs. There is a strong positive correlation between DMPC-to-APA ratios and ND diameters. Longer APA with more tandem repeats tends to yield higher particle size homogeneity. Our results also suggest proline is a dispensable residue for the APA-ND formation. Interestingly, proline-rich substitution not only provides an inward-bending effect in forming smaller NDs but also induces the cumulative chain flexibility that enables larger ND formation at higher lipid ratios. Additionally, proline-tryptophan residues in APAs play a dominant role in forming larger NDs. Molecular simulation shows that enriched basic and acidic residues in APAs evoke abundant hydrogen-bond and salt bridge networks to reinforce the structural stability of APA-NDs. Together, our findings provide a rational basis for understanding APA design. The proposed model could be extended to other apolipoproteins for desired ND engineering.
研究领域:
生物化学
·
结构生物学
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药物开发
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DOI
PubMed
高影响因子
ANALYST
·
2012
·Vol. 137
·期 19
·4552-4558
·
IF 4.23
Xing Liu,Qi Wang,Huihui Zhao,Lichun Zhang,Yingying Su,Yi Lv
Inorganic nanomaterials that mimic enzymes are fascinating as they potentially have improved properties relative to native enzymes, such as greater resistance to extremes of pH and temperature and lower sensitivity to proteases. Although many artificial enzymes have been investigated, searching for highly-efficient and stable catalysts is still of great interest. In this paper, we first demonstrated that bovine serum albumin (BSA)-stabilized MnO2 nanoparticles (NPs) exhibited highly peroxidase-, oxidase-, and catalase-like activities. The activities of the BSA-MnO2 NPs were evaluated using the typical horseradish peroxidase (HRP) substrates o-phenylenediamine (OPD) and 3,3′,5,5′-tetramethylbenzidine (TMB) in the presence of either hydrogen peroxide or dissolved oxygen. These small-sized BSA-MnO2 NPs with good dispersion, solubility and biocompatibility exhibited typical Michaelis–Menten kinetics and high affinity for H2O2, OPD and TMB, indicating that BSA-MnO2 NPs can be used as satisfactory enzyme mimics. Based on these findings, BSA-MnO2 NPs were used as colorimetric immunoassay tags for the detection of goat anti-human IgG in place of HRP. The colorimetric immunoassay using BSA-MnO2 NPs has the advantages of being fast, robust, inexpensive, easily prepared and with no HRP and H2O2 being needed. These water-soluble BSA-MnO2 NPs may have promising potential applications in biotechnology, bioassays, and biomedicine.
研究领域:
材料科学
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生物化学
·
生物技术
·
纳米技术
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产品关联
DOI
PubMed
高影响因子
ACS Applied Materials & Interfaces
·
2021
·
IF 9.229
Fangying Sun,Yunyan Liang,Lihua Jin,Junqin Shi,Li Shang
Gold nanoclusters (AuNCs) represent an emerging type of engineered nanomaterials with intrinsic enzymatic activity for both chemical and biological applications, but the catalytic activity of most reported AuNCs remains rather limited. Herein, we report a new, efficient strategy of promoting the peroxidase-mimic activity of AuNCs by tailoring their catalytic interfaces via small molecule-mediated weak interactions. Inspired by the presence of imidazole structures in many biocatalytic centers, we screened a series of imidazole-containing small molecules to evaluate their impact on the enzymatic activity of AuNCs. Through monitoring the absorbance change of 3,3′,5,5′-tetramethylbenzidine, 1-methyl-2-imidazolecarboxaldehyde (MCA) was identified to possess the most significant effect on enhancing the peroxidase-mimic activity of glutathione-stabilized AuNCs (GSH-AuNCs) among all the examined molecules. Interestingly, the enhancement effect of MCA on the catalytic activity of these AuNCs was found to be highly reversible and can be switched on/off by simply adding MCA/dialysis treatment. Molecular dynamics simulations and further experimental analysis confirmed that these MCA molecules were adsorbed on the surface of GSH-AuNCs through weak non-covalent interactions. The underlying mechanism analysis suggested that the presence of MCA can efficiently promote the production of •OH in the GSH-AuNC system. As a proof of example, we then demonstrated that the presence of MCA can greatly increase the bioanalytical performance of AuNC-based peroxidase mimics, as evidenced by a 65-fold lower LOD for glucose detection of AuNCs@MCA than that using AuNCs only. Finally, the present system has been successfully applied for sensing the blood glucose level of both healthy people and diabetics with promising results.
研究领域:
纳米技术
·
生物化学
·
催化
·
分析化学
·
生物传感器
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产品关联
DOI
PubMed
高影响因子
Polymers
·
2022
·Vol. 14
·期 20
·4254
·
IF 4.967
Shihao Chen,Xiujuan Wang,Xueting Wang,Wei Zheng,Shaojian He,Meng Song,Hongzhen Wang
In this work, the influence of syringic acid (SA) and erucic acid (EA) on the oxidation resistance of natural rubber (NR) was investigated by combining experimental and computational methods. The antioxidant activities of SA and EA were predicted by calculating the enthalpy of bond dissociation (BDE), the anti-migration ability of antioxidants (AOs) in the rubber matrix by calculating the mean square displacement (MSD), and the effect of antioxidants on oxygen barrier properties of rubber materials by calculating the permeability coefficient (P). The predicted result is that EA has a better comprehensive performance than SA. The DPPH (2,2-diphenyl-1-picrylhydrazyl) test and mechanical properties test demonstrated the results predicted by the simulations. Both SA and EA can protect natural rubber, while EA has a better comprehensive effect.Keywords:natural phenolic antioxidants;natural rubber;quantum mechanics simulation;molecular dynamics simulation;antioxidative activity
研究领域:
材料科学
·
化学工程
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DOI
高影响因子
FOOD RESEARCH INTERNATIONAL
·
2022
·
IF 7.425
Xin Luo,Siqi Fan,Zhuosui He,Fangfang Ni,Chengzhi Liu,Min Huang,Lei Cai,Gerui Ren,Xuan Zhu,Qunfang Lei,Wenjun Fang,Hujun Xie
Probiotics are sensitive to external conditions, resulting in low survival rates after being ingested or during food production, transportation and storage. In order to improve the survival rate of Lactobacillus plantarum (LP) during gastrointestinal digestion, storage, and freeze-drying, alginate-whey protein isolate (ALG-WPI) and alginate-pectin-whey protein isolate (ALG-PEC-WPI) composites were employed to encapsulate LP. The encapsulation efficiency of ALG-WPI-LP and ALG-PEC-WPI-LP beads both reached more than 99 % . Scanning electron microscopy (SEM) indicated that dense and rough aggregates were formed on the surface of both composites, and attached LP cells could be observed inside the beads. The ALG-WPI and ALG-PEC-WPI composites can protect the viability of LP in simulated gastric fluid (SGF) and release the probiotics in simulated intestinal fluid (SIF). The storage stability of LP at 4 °C was improved by about 15 % in comparison with bare LP and the survival rates of LP in ALG-WPI-LP and ALG-PEC-WPI-LP powders after freeze-drying were increased by 65.37 % and 72.06 %, respectively. The formation mechanism of ALG-WPI and ALG-PEC-WPI composites was further explored by fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and thermogravimetric analysis (TGA). The ALG-WPI and ALG-PEC-WPI composites have great potential to protect and deliver probiotics in food systems.
研究领域:
食品科学
·
微生物学
·
生物工程
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DOI
PubMed
高影响因子
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
·
2025
·
IF 4.6
Wen Jiang,Jia Zheng,Jian Su,Yue Tang,Yuangen Wu,Yating Cao,Wentao Cao
Colorimetric methods have the benefits of rapid detection and easy operation in dimethoate (DMT) analysis. However, the existing colorimetric sensor for DMT detection still face challenges in terms of performance stability and result reliability of sensing materials. Bimetallic Ag 2 CrO 4 nanoparticles (NPs) have been found to have both oxidase-mimic and laccase-mimic catalytic activities. DMT has opposite effect on the above dual-enzyme-mimic activities, which can enhance oxidase-mimic activity while inhibiting laccase-mimic activity of Ag 2 CrO 4 NPs. Therefore, a novel colorimetric sensor was constructed using the dual-enzyme-mimic activities as a sensing signal for rapidly detecting DMT in vegetables. The concentration of DMT is directly correlated with the absorbance change of the sensing solution, and the color change is further integrated with the smartphone to enable quantitative measurement of DMT. The limits of detection were as low as 8.7 μg L −1 in the oxidase-mimic channel and 10.9 μg L −1 in laccase-mimic channels. Besides, the colorimetric sensor has shown marked preference in selectivity over other competing pesticides, and obtained relatively preferable recovery rates in some vegetables, indicating that the established sensor has a wide range of potential applications in the area of vegetable pesticide detection.
研究领域:
分析化学
·
食品安全
·
纳米技术
·
农药检测
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产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2020
·
IF 6.306
Xiujuan Wang,Meng Song,Suting Liu,Sizhu Wu,Aung Myat Thu
Based on the experimental data of gas chromatography-mass spectrometry, an improved artificial neural network was first established to predict the migration of 2-ethylhexyl phthalate (DEHP) plasticizer from poly(vinylidene chloride) (PVDC) into food simulants (ie., heptane, ethanol and water). The sensitivity analysis indicated that temperature acted as a crucial factor influencing the migration values of DEHP. Then, a combined experimental and molecular dynamic (MD) simulation was performed to understand the migration kinetics and the mechanism of DEHP. Hansen solubility parameters of three component ( δ d , δ p , δ h ) were simplified into two-component solubility parameters ( δ vdW , δ e ), and the tuple was successfully applied to describe the interactions between PVDC and food simulants. The MD results showed that high interaction energy and fractional free volume in PVDC/DEHP/food simulant systems accelerated the migration of DEHP. These fundamental studies would provide significant insights into the migration of environmental contaminants.
研究领域:
食品安全
·
环境科学
·
计算化学
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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）