FOOD HYDROCOLLOIDS
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2020
·
IF 7.053
Hao Huang,Tarun Belwal,Xingyu Lin,Jarukitt Limwachiranon,Ligen Zou,Zisheng Luo
The present study aimed to systematically investigate the mechanisms of the zero-order release of arbutin and coumaric acid from whey protein concentrate-high methoxyl pectin (WPC-HMP) complex. The morphological analysis was applied to characterize the structure of the complexes, and fluorescence spectroscopy analysis with molecular docking simulation was used to study their binding interactions. The results indicated that porous structure of WPC-HMP with average pore diameter of 29.02 μm had no influence on the release profiles. The binding constant of coumaric acid (8.71 × 10 4 L/mol) was higher than that of arbutin (2.90 × 10 4 L/mol) at 298 K, led to the priority in binding order of coumaric acid. The main binding affinities were van der Waals forces and hydrogen bonds for arbutin, but hydrophobic interactions for coumaric acid. The binding interactions also resulted in regular conformational and structural changes of WPC. Moreover, a novel bind-then-release model for arbutin and coumaric acid was developed, revealing the final zero-order release profile is the balance between the competition effect and the diffusion effect.
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
高影响因子
LIFE SCIENCES
·
2019
·
IF 3.448
Hongye Pan,Jinghui Zhang,Yangyang Wang,Keke Cui,Yueting Cao,Longhu Wang,Yongjiang Wu
Background Due to complex pathogenesis of Alzheimer's disease (AD), currently there is no effective disease-modifying treatment . Acetylcholinesterase (AChE) has introduced itself as an important target for AD therapy. Linarin as the representative active ingredient of flavonoid glycoside in Flos chrysanthemi indici has been found to have anti-acetylcholinesterase effect. Aims The present study intended to explore the potential effect of linarin for treatment of AD. Main methods In this study, molecular docking simulation was used to evaluate whether linarin could dock with AChE and decipher the mechanism of linarin as an AChE inhibitor . After molecular docking simulation , AlCl 3 -induced Alzheimer's disease zebrafish model was established. Effects of linarin on treating AD zebrafish dyskinesia and AChE inhibition were compared with donepezil (DPZ) which was used as a positive control drug . Key findings Molecular docking simulation showed that linarin plays a critical role in AChE inhibition by binding AChE active sites. The experiments illustrated that the dyskinesia recovery rate of AD zebrafish could be significantly improved by linarin. The dyskinesia recovery and AChE inhibition rate were 88.0% and 74.5% respectively, while those of DPZ were 79.3% and 43.6%. Significance These findings provide evidences for supporting linarin to be developed into an AD drug by inhibiting the activity of AChE.
研究领域:
神经科学
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药理学
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DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2025
·
IF 8.5
Jianing Zhang,Junjun Zhang,Lei Zhou,Nurmymeti Yasen,Abudulekemu Abudinaibi,Xiaowei Huang,Xiaodong Zhai,Zhihua Li,Jiyong Shi,Remah Sobhy,Ibrahim Khalifa,Xiaobo Zou
Intelligent films are essential for real-time monitoring of food spoilage. However, the application is often limited by challenges such as hydrophilicity and color instability. In this study, two high hydrophobic bilayer indicators based on sodium alginate-polyvinyl alcohol/chitosan-zein with alizarin grafted onto ZIF-8 carrier (AL@ZIF-8) were fabricated using the casting method and electrospinning, respectively. Molecular docking simulations confirmed the successful grafting of AL@ZIF-8 onto the film substrates. The performance of films was compared and the effectiveness in monitoring freshness indicators was evaluated. The cast film had a precisely controlled thickness due to self-assembly performance, resulting in superior mechanical properties (TS = 10.64 MPa, EB = 43.764 %). In comparison, the nanofiber films demonstrated higher UV-blocking ability (ΔE < 4), faster spoilage response, and greater safety (Cell viability >80 %). Importantly, the nanofiber films exhibited higher sensitivity in monitoring beef freshness, with a color change pattern strongly correlating with spoilage (R 2 = 0.8976).
研究领域:
食品科学
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材料科学
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生物医学工程
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产品关联
DOI
PubMed
高影响因子
ChemMedChem
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2011
·Vol. 6
·期 9
·1654-1664
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IF 3.306
Yan Liu,Zhuofeng Ke,Kwok Yiu Wu,Shuwen Liu,Wen-Hua Chen,Shibo Jiang,Zhi-Hong Jiang
Graphical Stopping HIV in its tracks! A series of betulinic acid–polyphenol conjugates were synthesized, with the aid of rational design by docking simulation, as novel HIV-1 fusion/entry inhibitors targeting gp41. These amphiphilic conjugates cooperatively interact with hydrophobic and hydrogen-bonding areas in the groove of the gp41 NHR trimeric coiled coil, demonstrating a promising strategy for the discovery of HIV-1 fusion/entry inhibitor binding to these two crucial pockets. Exploration of potent inhibitors of the HIV-1 gp41 fusion core formation is a promising strategy to discover small-molecule HIV-1 entry inhibitors for the treatment of HIV-1 infection. In this paper, a series of novel betulinic acid–polyphenol conjugates was designed, guided by molecular modeling of the binding of betulinic acid (BA) and phenolic galloyl/caffeoyl groups in the groove on the gp41 N-terminal heptad repeat (NHR) trimeric coiled coil. These conjugates were synthesized via conjugation of galloyl and caffeoyl groups with BA at the C-28 position. Their inhibitory activities of HIV gp41 six-helix bundle (6-HB) formation between the NHR peptide N36 and the C-terminal heptad repeat (CHR) peptide C34 were evaluated with size-exclusion HPLC. Conjugates bearing a galloyl group were found to exhibit four to sixfold higher inhibitory activities than that of parent compound BA, suggesting that they may be exploitable as HIV-1 fusion/entry inhibitors targeting gp41. The docking study on BA and its derivatives suggests that hydrophobic and hydrogen-bonding pockets exist in the groove of the gp41 NHR trimeric coiled coil and that a potent inhibitor should have amphiphilic structures to cooperatively interact with both pockets. This possibility was explored by incorporating both lipophilic and hydrophilic groups into the conjugates in a well-defined orientation to bind with both pockets in the gp41 NHR-trimer.
研究领域:
药物化学
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病毒学
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分子生物学
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药理学
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产品关联
DOI
PubMed
高影响因子
BIOCHEMICAL ENGINEERING JOURNAL
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2021
·
IF 3.978
Shuting Li,Yuanyuan Deng,Junjian Peng,Guang Liu,Zhihao Zhao,Zhencheng Wei,Yan Zhang,Xiaojun Tang,Ping Li,Lihua Hou,Pengfei Zhou,Mingwei Zhang
The effectiveness of deacidification technologies for high-acid rice bran oil (HRBO) are still one of the main challenges in the industrialization process of rice bran oil (RBO). A novel function of glycerol-based deep eutectic solvents (DESs) as an acyl acceptor in combination with lipases for enzymatic esterification of deacidification of HRBO was described in this study. The maximum deacidification efficiency of 92.38% was obtained under the optimized reaction conditions. Molecular docking simulation indicated that the minimum binding energy of Novozym 435 was lower than those of Lipozyme TL IM and Lipozyme RM IM, which might be one of the underlying mechanisms for its better performance. Additionally, γ-oryzanols, tocopherols and tocotrienols were retained in deacidified RBO. We are convinced that the reusability of biocatalyst and DESs systems provide an alternative strategy to design a facile, environmentally-friendliness DESs towards economic feasibility of applications and processes for oil-refined industries.
研究领域:
食品科学与工程
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生物催化技术
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油脂化学
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产品关联
DOI
高影响因子
FOOD RESEARCH INTERNATIONAL
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2023
·
IF 8.1
Huan Liu,Junke Li,Fang Wang,Xuemei Sun,Dengyong Liu,Zhongshuai Wang,Hansheng Gong
Myosin is an ideal binding receptor for aroma compounds and its functional properties are easily affected by glucose. The study comprehensively clarified the effects of glucose glycation-induced structural modifications of myosin on its binding ability with furan derivatives, including 2-methylfuran, 2-furfural, and 2-furfurylthiol. The results demonstrated that the binding levels of furan derivatives were obviously affected by the glycation levels of myosin due to the changes of myosin structure and surface. The increased glycation levels caused the unfolding of myosin structure and accelerated the aggregation, as were exhibited by the data of zeta potential, particle size, microstructure, and secondary structure. The glycated myosin with wrinkled surfaces favored the significant increase of hydrophobic interactions (31.59–69.50 μg), the more exposure of amino acid residues (3459–6048), the formation of free sulfhydryl groups (16.37–20.58 mmol/10 4 g) and hydrogen bonds. These key (non)covalent linkages accounted for the generation of glycated myosin-odorants complex, including 2-furfurylthiol (29.17–47.87 %), thus enhancing the resultant binding ability as evidenced by the free furan derivatives concentrations, fluorescence quenching and molecular docking simulation analysis. The glycated myosin for 8 h bound highest concentrations of furan derivatives. The results will provide comprehensive data on the retention of aroma compounds in meat products.
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
CHEMICAL ENGINEERING JOURNAL
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2025
·
IF 13.2
Xiang-Dong Xu,Jing Li,Jun-Qi Zhang,Yuan Peng,Chen-Mei Sun,Ru-Qi Liang,Jian-Bo Qu
Conventional polysaccharide monoliths with irregular interstitial channels are suffering from low mechanical strength, specific surface areas, permeabilities and large eddy diffusion. In this work, the 3D bicontinuous MXene/agarose composite (BMAC) monoliths were facilely fabricated for the first time by a bicontinuous medium internal phase emulsion (MIPE) templating method. Poly (1-vinylimidazole) (PVIM) brushes were further grafted onto the 3D BMAC (BMAC@PVIM) monolith for highly selective enrichment of antibodies. Molecular docking simulation revealed that the adsorption mechanism of human immunoglobulin G (hIgG) on the monolith is primarily driven by multiple hydrogen bonding and hydrophobic interactions, and the optimal number of VIM units in the PVIM brush is determined to be 9. The resulting 3D BMAC@PVIM monolith exhibited a well-ordered structure, featuring a sturdy framework with diffusive mesopores (∼9 nm) and interconnected gigapores (∼10.1 μm). This composite monolith demonstrated a significantly higher specific surface area (46.6 m 2 /g), enhanced column permeability (1.67 × 10 −12 m 2 ), and increased operating flow rate (20 mL/min) compared to its counterpart (GMAC@PVIM monolith) prepared using the conventional MIPE template. Benefiting from its uniform and ordered skeleton and pore channels, the maximum equilibrium adsorption capacity of hIgG on the monolith could achieve 217.4 mg/g, which is superior to most reported separation materials. Meanwhile, the high adsorption rate constant in the film mass transfer stage also confirmed the satisfactory mass transfer efficiency of interconnected gigapores within the monolith. The 3D BMAC@PVIM monolith can efficiently purify antibodies with a purity of 94.1 % from human serum at a flow rate of 12 mL/min, demonstrating great potential in the field of rapid antibody purification.
研究领域:
材料科学
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生物医学工程
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分离科学与技术
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产品关联
DOI
高影响因子
FOOD HYDROCOLLOIDS
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2024
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IF 11
Mingguang Yu,Liang Zhuang,Qinggang Xie,Ting Li,Huanlu Song,Lijin Wang,Kaifeng Li,Shilong Jiang,Yongjiu Zhang,Chengdong Zheng
Human milk (HM) provides optimal nutrition for infants, but infant formula (IF) serves as a potential alternative to HM when breastfeeding is not an option. However, IF possesses a more intense aroma than HM, and it is often challenging to reduce this disparity due to its stringent production regulations. Therefore, investigating the interaction between HM proteins and odor molecules is essential for comprehending the distinct odor characteristics of HM and guiding improvements in IF to mimic the aroma of HM. This research aims to characterize the HM odor and explore the influence of HM α -lactalbumin (HMLB) on the release of HM odor skeleton compounds (OSC) using a combination of computer simulation, human perceptions, and instrumental analyses. A total of 20 OSCs were identified. Notably, the release of most of these compounds was negatively correlated with the HM protein content, with the strongest negative correlations being observed for hexanal , nonanal , and decanal (|R| ≥ 0.7, P < 0.01). The molecular docking simulations demonstrated that HMLB inhibited the volatilization of hexanal , nonanal , and decanal, thereby increasing the odor threshold of these odor compounds (61.94 %, 241.5 %, and 198.6 %). This inhibition was mainly achieved through the formation of hydrogen bonding and hydrophobic interactions, a finding corroborated by multi-spectroscopic analysis. Overall, the experimental results provide valuable insights into the odor mechanism of HM and contribute to the development of IF that mimics the HM odor.
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
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 9
·1685
·
IF 3.06
Xiao-Qiang Yan,Zhong-Chang Wang,Bo Zhang,Peng-Fei Qi,Gui-Gen Li,Hai-Liang Zhu
Cyclooxygenase-2 (COX-2) as a rate-limiting metabolism enzyme of arachidonic acid has been found to be implicated in tumor occurrence, angiogenesis, metastasis as well as apoptosis inhibition, regarded as an attractive therapeutic target for cancer therapy. In our research, a series of dihydropyrazole derivatives containing benzo oxygen heterocycle and sulfonamide moieties were designed as highly potent and selective COX-2 inhibitors by computer-aided drug analysis of known COX-2 inhibitors. A total of 26 compounds were synthesized and evaluated COX-2 inhibition and pharmacological efficiency both in vitro and in vivo with multi-angle of view. Among them, compound4bexhibited most excellent anti-proliferation activities against SW620 cells with IC50of 0.86 ± 0.02 µM than Celecoxib (IC50= 1.29 ± 0.04 µM). The results favored our rational design intention and provides compound4bas an effective COX-2 inhibitor available for the development of colon tumor therapeutics.Keywords:dihydropyrazole derivatives;sulfonamide;COX-2 inhibitors;docking simulation;pharmacological efficiency;colon tumor therapeutics
研究领域:
药理学
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肿瘤学
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药物化学
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DOI
PubMed
高影响因子
CHEMICAL ENGINEERING SCIENCE
·
2023
·
IF 4.7
Qiuhui Xu,Wenxiang Zhang,Quan Chi,Yuhang Yang,Xi Tan,Jikai Liu,Huaming Xiao,Xian Wang
Endocrine disrupting chemicals (EDCs) are pervasive emerging pollutants found in environmental water, stemming from their widespread use in personal consumer products. This study presents a novel magnetic Porous organic cage (POC) material, Fe 3 O 4 -COOH@CC3R-OH, which has been proven to be highly effective in eco-friendly eliminating EDCs. Featuring a tetrahedral morphology with core–shell structure, the new magnetic adsorbent boasts a substantial Brunauer-Emmett-Teller surface area of 94.02 m 2 /g and a particle pore size of 1.14 nm. Rigorous optimization of adsorption conditions for eight specific EDCs was conducted, complemented by insightful molecular docking simulations shedding light on the adsorption mechanisms. Furthermore, the developed Fe 3 O 4 -COOH@CC3R-OH magnetic solid phase extraction-assisted high performance liquid chromatography-tandem mass spectrometry (MSPE-HPLC-MS/MS) method exhibits good sensitivity and precision in the quantitative detection of EDCs in environmental water samples. This integrated approach provides a robust platform for both efficient removal and accurate detection of EDCs, advancing water quality control and safeguarding human health.
研究领域:
环境科学
·
分析化学
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产品关联
DOI
高影响因子
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
·
2025
·
IF 6.1
Chuhang Chi,Chaochao Gong,Yunbing Tang,He Zhu,Qian Zhang,Yang Zhu,Shaowei Wang,Ren-shan Ge,Xiaoheng Li
Isothiazolinone disinfectants constitute a class of broad-spectrum antimicrobial agents due to the pandemic of COVID-19. The aim of this study was to assess the impacts of six distinct isothiazolinone disinfectants on the activity of 17β-hydroxysteroid dehydrogenase 1 (17β-HSD1) in humans and rats, as well as on BeWo cells. We identified IC 50 with 4,5-dichloro-2-octyl-1,2-thiazol-3-one exhibiting the most potent inhibition (8.09 μM for human 17β-HSD1) and 5-chloro-2-methyl-1,2-thiazol-3-one showing the weak inhibition (81.94 μM for human 17β-HSD1) and these chemicals can potently inhibit estradiol production at ≥ 1 μM. Additionally, 4,5-dichloro-2-octyl-1,2-thiazol-3-one and 2-octyl-1,2-thiazol-3-one inhibited rat 17β-HSD1 at IC 50 concentrations of 20.53 and 32.47 μM, respectively. Through mode action analyses, these compounds were found to exert mixed inhibition. Computational docking simulations revealed that isothiazolinone disinfectants interact with the NADPH binding domains of the two enzymes. Bivariate correlation analysis confirmed negative relationships between physicochemical properties such as LogP and heavy atoms, and half maximum inhibition concentrations of these chemicals. 3D-QSAR analysis revealed the presence of hydrophobic and hydrogen bond regions and both positively contribute to the binding. In conclusion, isothiazolinone disinfectants repress human and rat 17β-HSD1, depending on their hydrophobicity and hydrogen bonds.
研究领域:
内分泌学
·
毒理学
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药理学
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产品关联
DOI
PubMed
高影响因子
Analytical Methods
·
2022
·Vol. 15
·期 1
·70-78
·
IF 3.532
Hongyan Zhan,Si Yang,Chenxi Li,Rong Liu,Wenliang Chen,Xiaoli Wang,Yansong Zhao,Kexin Xu
Aflatoxin B1 (AFB1) is a typical mycotoxin found in agricultural products, and poses a huge threat to both humans and animals. Accurate and rapid measurement of AFB1 is essential for environmental analysis and food safety. Based on molecular docking simulation design and exonuclease-assisted target recycling amplification, we designed a competitive fluorescence aptasensor to detect AFB1 rapidly and sensitively. According to the molecular docking simulations, a complementary strand (cDNA) was designed by searching for potential binding sites of the aptamer, which had the lowest binding energy. Magnetic beads modified with biotin-Apt were used as the capture probe, while FAM-labeled cDNA acted as the reporter probe. By using EXO I for target recycling amplification, this aptasensor was highly sensitive and selective for AFB1. The detection limit of the suggested aptasensor under optimal conditions was 0.36 ng mL−1 (S/N = 3) in the range of 1–1000 ng mL−1 (R2 = 0.991). The developed aptasensor was successfully used to analyze AFB1 in oil samples.
研究领域:
食品安全
·
环境分析
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生物技术
·
分析化学
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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）