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N-formylation of isoquinoline derivatives with CO2 and H2 over a heterogeneous Ru/ZIF-8 catalyst 非均相Ru/ZIF-8催化剂上异喹啉衍生物与CO2和H2的N-甲酰基化反应
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-01-19 DOI: 10.1080/17458080.2022.2025781
Zhen-Hong He, Yuan-yuan Wei, N. Li, Yong-Chang Sun, Shao-Yan Yang, Kuan Wang, Weitao Wang, Xiaomei Ma, Zhao-Tie Liu
Abstract Chemical utilization of CO2 is one of the fundamental strategies to synthesize value-added chemicals and reduce the CO2 emission. N-formyl-1,2,3,4-tetrahydroisoquinoline derivatives (FTHIQs) are important chemicals for the synthesis of medical intermediates and alkaloids. N-formylation of isoquinoline derivatives (IQs) with CO2 is an ideal protocol to synthesize the FTHIQs and utilize the CO2 source. In the present work, we prepared a heterogeneous Ru/ZIF-8 catalyst with a Ru loading of 2 wt% by a simple impregnation method and assessed its performances in the N-formylation of IQs and CO2 with H2. The Ru/ZIF-8 catalyst offered high IQ conversion of 98% and FTHIQ selectivity of 93% in the reaction under relatively mild conditions (150 °C, 2 MPa CO2, and 6 MPa H2). The catalyst possessed good universality and reusability, showing a potential in wide application of N-formylation of highly unsaturated nitrogen-containing isoquinolines.
摘要CO2的化学利用是合成高附加值化学品和减少CO2排放的基本策略之一。N-甲酰基-1,2,3,4-四氢异喹啉衍生物(FTIQ)是合成医药中间体和生物碱的重要化学物质。异喹啉衍生物(IQ)与CO2的N-甲酰化是合成FTIQ和利用CO2源的理想方案。在本工作中,我们制备了Ru/ZIF-8多相催化剂,Ru负载量为2 并评估了其在IQs和CO2与H2的N-甲酰化中的性能。Ru/ZIF-8催化剂在相对温和的条件下(150 °C,2 MPa CO2和6 MPa H2)。该催化剂具有良好的通用性和重复使用性,在高不饱和含氮异喹啉的N-甲酰化反应中显示出广泛的应用潜力。
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引用次数: 0
Impact of administration route on nanocarrier biodistribution in a murine colitis model. 给药途径对小鼠结肠炎模型中纳米载体生物分布的影响。
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-01-01 Epub Date: 2022-10-19 DOI: 10.1080/17458080.2022.2134563
Catherine C Applegate, Hongping Deng, Brittany L Kleszynski, Tzu-Wen L Cross, Christian J Konopka, L Wawrzyniec Dobrucki, Erik R Nelson, Matthew A Wallig, Andrew M Smith, Kelly S Swanson

The incidence of inflammatory bowel disease (IBD) is increasing worldwide. Although current diagnostic and disease monitoring tests for IBD sensitively detect gut inflammation, they lack the molecular and cellular specificity of positron emission tomography (PET). In this proof-of-concept study, we use a radiolabeled macrophage-targeted nanocarrier probe (64Cu-NOTA-D500) administered by oral, enema, and intraperitoneal routes to evaluate the delivery route dependence of biodistribution across healthy and diseased tissues in a murine model of dextran sodium sulfate (DSS)-induced colitis. High inter-subject variability of probe uptake in intestinal tissue was reduced by normalization to uptake in liver or total intestines. Differences in normalized uptake between healthy and DSS colitis animal intestines were highest for oral and IP routes. Differences in absolute liver uptake reflected a possible secondary diagnostic metric of IBD pathology. These results should inform the preclinical development of inflammation-targeted contrast agents for IBD and related gut disorders to improve diagnostic accuracy.

炎症性肠病(IBD)的发病率在全球范围内呈上升趋势。尽管目前IBD的诊断和疾病监测测试能够灵敏地检测肠道炎症,但它们缺乏正电子发射断层扫描(PET)的分子和细胞特异性。在这项概念验证研究中,我们使用放射性标记的巨噬细胞靶向纳米载体探针(64Cu-NOTA-D500),通过口服、灌肠和腹膜内途径给药,以评估右旋糖酐硫酸钠(DSS)诱导的结肠炎小鼠模型中健康和患病组织中生物分布的递送途径依赖性。肠组织中探针摄取的高受试者间变异性通过正常化为肝脏或整个肠道中的摄取而降低。健康和DSS结肠炎动物肠道之间的正常摄取差异在口服和IP途径中最高。绝对肝脏摄取的差异反映了IBD病理学的可能的次要诊断指标。这些结果应为炎症性肠病和相关肠道疾病的炎症靶向造影剂的临床前开发提供信息,以提高诊断准确性。
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引用次数: 0
Development and butyrylcholinesterase/monoamine oxidase inhibition potential of PVA-Moringa oleifera developed nanofibers PVA辣木纳米纤维的开发及其对丁酰胆碱酯酶/单胺氧化酶的抑制潜力
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-12-20 DOI: 10.1080/17458080.2021.2016712
N. A. Ibrahim, Saima Bibi, A. Khan, G. Murtaza
Abstract The objective of the current research was to study the effects of polyvinyl alcohol (PVA) electrospun nanofibers loaded with different concentrations of leaf extract of Moringa oleifera (MO) on butyrylcholinesterase (BuChE), monoamine oxidase A (MAO A) and monoamine oxidase B (MAO B) enzymes. The MO-loaded PVA nanofibers were investigated for their inhibitory effect on BuChE and MAO A & B enzymes. The characterization of the fabricated nanofibers was performed by using SEM, FTIR and XRD. The results showed that increasing the concentration of MO, the enzyme inhibition capability of electrospun nanofibers was greatly (p < 0.05) influenced. This study involved the fabrication of electrospun nanofibers of PVA containing four different concentrations of MO (0%, 0.1%, 0.2% and 0.4%). The SEM micrographs revealed that all the nanofibers were porous, beadless and smooth. At a high concentration of M. oleifera, uniform fibers were obtained. The FTIR results of the fabricated nanofibers revealed that chemical interaction did not take place between M. oleifera and polyvinyl alcohol. The results reveal that with an increase in the concentration of M. oleifera (MO), the enzymes inhibition capability of electrospun nanofibers is greatly influenced. Different concentrations of MO extract were successfully loaded to the MMT-reinforced, glutaraldehyde-cross-linked nanofibers.
摘要本研究旨在研究负载不同浓度辣木叶提取物的聚乙烯醇(PVA)电纺纳米纤维对丁酰胆碱酯酶(BuChE)、单胺氧化酶A(MAO A)和单胺氧化酶B(MAO B)酶的影响。研究了负载MO的PVA纳米纤维对BuChE和MAO A&B酶的抑制作用。利用SEM、FTIR和XRD对制备的纳米纤维进行了表征。结果表明,随着MO浓度的增加,电纺纳米纤维对酶的抑制能力显著提高(p < 0.05)影响。本研究制备了含有四种不同浓度MO(0%、0.1%、0.2%和0.4%)的PVA电纺纳米纤维。SEM显微照片显示,所有纳米纤维都是多孔、无珠和光滑的。在高浓度的油下,可以获得均匀的纤维。所制备的纳米纤维的FTIR结果表明,油和聚乙烯醇之间没有发生化学相互作用。结果表明,随着油(MO)浓度的增加,电纺纳米纤维对酶的抑制能力受到很大影响。将不同浓度的MO提取物成功地负载到MMT增强的戊二醛交联纳米纤维上。
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引用次数: 3
Green synthesis of Ag nanoparticles from Leucus aspera and its application in anticancer activity against alveolar cancer 白曲霉Ag纳米粒子的绿色合成及其在肺泡癌症抗癌中的应用
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-12-20 DOI: 10.1080/17458080.2021.2007886
Huagen Zhang, Tongfei Li, Wentao Luo, Gui Xia Peng, Jie Xiong
Abstract Leucus aspera is a perennial plant traditionally used as an herbal medicine in many countries. The biosynthesis of metal nanoparticles using medicinal plants is not only economical but also environmentally friendly as well as having miscellaneous biomedical applications. In this study, Leucus aspera extract as a stabilising and reducing agent was utilised to synthesise Ag nanoparticles in the aqueous medium. In addition, the anti-alveolar cancer property of AgNPs was investigated in the in vitro condition. Various techniques containing UV–Vis. spectroscopy, FT-IR spectroscopy, X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), and energy dispersive X-ray spectrometry (EDS) were used to characterise the synthesised nanoparticles. On the other hand, the MTT assay was run to evaluate the cytotoxicity activity of AgNPs. The crystal size of AgNPs, according to the XRD analysis, was 34.22 nm. Moreover, the uniform spherical morphology ranging from 40.67 to 58.17 nm was detected in the SEM images for the biosynthesised nanoparticles. In the antioxidant test, the IC50 of AgNPs and BHT against DPPH free radicals were 87 and 41 µg/mL, respectively. The synthesised nanocomposite had very low cell viability and high anti-alveolar cancer activities against A549 cell line without any cytotoxicity on the normal cell line (HUVEC). The viability of malignant alveolar cell line reduced dose-dependently in the presence of Ag NPs. Perhaps notable anti-alveolar cancer activities of the synthesised nanocomposite against common alveolar cancer cell line are linked to their antioxidant activities.
摘要白曲霉是一种多年生植物,在许多国家传统上被用作草药。使用药用植物生物合成金属纳米颗粒不仅经济,而且对环境友好,并且具有各种生物医学应用。在本研究中,利用白曲霉提取物作为稳定剂和还原剂在水介质中合成Ag纳米颗粒。此外,在体外条件下研究了AgNPs的抗肺泡癌症特性。包含UV–Vis的各种技术。使用光谱、FT-IR光谱、X射线衍射(XRD)、透射电子显微镜(TEM)、扫描电子显微镜(SEM)和能谱仪(EDS)对合成的纳米颗粒进行了表征。另一方面,进行MTT法测定AgNPs的细胞毒性活性。根据XRD分析,AgNPs的晶体尺寸为34.22 nm。此外,均匀的球形形态范围从40.67到58.17 在生物合成的纳米颗粒的SEM图像中检测到nm。在抗氧化试验中,AgNPs和BHT对DPPH自由基的IC50分别为87和41 µg/mL。合成的纳米复合材料对A549细胞系具有非常低的细胞活力和高的抗溶性癌症活性,而对正常细胞系(HUVEC)没有任何细胞毒性。在Ag-NPs存在下,恶性肺泡细胞系的生存能力呈剂量依赖性降低。合成的纳米复合材料对抗普通肺泡癌症细胞系的显著抗肺泡癌症活性可能与其抗氧化活性有关。
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引用次数: 13
Targeting pituitary adenomas with folate-conjugated multiple drug decorated liposomal formulations for improved antiproliferative anticancer efficacy 靶向垂体腺瘤的叶酸缀合多种药物修饰脂质体制剂,以提高抗增殖抗癌功效
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-12-20 DOI: 10.1080/17458080.2021.2016711
Changwei Hu, Xirui Wang, Yabin Li, Xiao Han, Baowen Ren, Gangfeng Yin
Abstract In this work, we synthesized folate-conjugated dual-drug loaded double liposomes which are noted for their extremely high target specificity towards pituitary adenomas. It is known that while folate receptors are almost non-existent in normal tissues, they are overexpressed in non-functional pituitary adenomas. Synthesis, characterization and in vitro studies of folate-conjugated dual-drug loaded double liposomes for targeting non-functional pituitary adenomas is the highlight of this study. The size, zeta-potential, polydispersity index, in vitro release studies, stability of the nanoformulation, cytotoxicity and cellular uptake studies have been carried out. It was noted from the results that these are highly targeted liposomal formulation as expressed by the cellular uptake studies and are just sufficiently sized to escape the clearance mechanisms of body. They were also cytocompatible and were stable even after 60 days of shelf life with negligible changes in sizes, zeta potential as well as polydispersity index. The conjugation with folate particles resulted in the high specificity of the formulation to the specific targeted tissue as seen in cellular uptake by primary cell culture of non-functional pituitary adenomas. It may safely be concluded from the results that this approach may be a promising therapy for the future which has low cytotoxicity and high-specificity.
在这项工作中,我们合成了叶酸偶联的双药负载双脂质体,该脂质体对垂体腺瘤具有极高的靶向特异性。众所周知,虽然叶酸受体在正常组织中几乎不存在,但它们在无功能垂体腺瘤中过度表达。针对无功能垂体腺瘤的叶酸偶联双药双脂质体的合成、表征和体外研究是本研究的重点。进行了大小、ζ电位、多分散指数、体外释放研究、纳米制剂稳定性、细胞毒性和细胞摄取研究。结果表明,细胞摄取研究表明,这些是高度靶向的脂质体制剂,其大小正好可以逃脱身体的清除机制。它们还具有细胞相容性,即使在60天的保质期后也很稳定,大小、zeta电位和多分散性指数的变化可以忽略不计。与叶酸颗粒的结合导致该制剂对特定目标组织的高特异性,这在无功能垂体腺瘤的原代细胞培养的细胞摄取中可见。结果表明,该方法具有低细胞毒性和高特异性,是一种很有前途的治疗方法。
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引用次数: 0
Controlled synthesis of α-Al2O3 supported Ag particles with tuning catalytic performance α-Al2O3负载银颗粒的可控合成及其调控催化性能
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-12-20 DOI: 10.1080/17458080.2021.2016713
Yang Nan, Zhuoran Deng, Zhao Xi, Dengfeng Wu
Abstract Herein, α-Al2O3 supported Ag particles with controllable size distribution are prepared successfully by tuning of the calcination conditions through an impregnation method. The size of Ag particles could be adjusted by changing the calcination time and temperature. The catalyst samples were analyzed by scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and other characterization methods under different calcination conditions, and the performance differences of their catalytic reduction of p-nitrophenol (4-NP) were investigated by UV-Vis spectroscopy. The results show that the Ag particles with increased particle size can be obtained on the surface of α-Al2O3 support by increasing the calcination time or calcination temperature. The catalytic performance of the samples obtained by increasing the calcination time decreased, while the catalytic performance of the samples obtained by increasing the calcination temperature increased. This may be due to the interaction between Ag particles and the support, which changes the valence state of Ag species. Also the particle size effect acts on the catalyst and affects its catalytic performance together with the change of valence.
摘要通过浸渍法制备了粒径分布可控的α-Al2O3负载银颗粒。通过改变煅烧时间和温度可以调节银颗粒的大小。采用扫描电镜(SEM)、x射线衍射(XRD)、x射线光电子能谱(XPS)等表征方法对催化剂样品在不同焙烧条件下进行了分析,并利用紫外可见光谱研究了它们催化还原对硝基苯酚(4-NP)的性能差异。结果表明:随着煅烧时间的延长或煅烧温度的升高,α-Al2O3载体表面均可获得粒径增大的Ag颗粒;增加煅烧时间得到的样品的催化性能降低,而增加煅烧温度得到的样品的催化性能提高。这可能是由于银粒子与载体之间的相互作用改变了银的价态。此外,粒径效应还与价态的变化一起影响催化剂的催化性能。
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引用次数: 1
Phytosynthesis of silver nanoparticles from aqueous leaf extracts of Piper colubrinum: characterisation and catalytic activity 花椒叶提取物的植物合成纳米银:表征和催化活性
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-12-15 DOI: 10.1080/17458080.2021.1970140
R. Santhoshkumar, A. Hima Parvathy, E. Soniya
Abstract In bionanotechnology, nanoparticles synthesis using biological samples is a broadly used technique as it confers lesser toxicity than chemical methods. Leaf extract of Piper colubrinum Link. was used to synthesise green mediated silver nanoparticles (AgNPs). The confirmation and stability of green synthesised silver nanoparticles by UV–visible spectroscopy showed an absorption peak at 410 nm. The synthesised nanoparticles characterised by Fourier transformed infra-red spectroscopy exhibited possible involvement of various functional groups and bio capping of AgNPs and the crystal structure was confirmed by X-ray diffraction data. Further, the size of synthesised silver nanoparticles was confirmed using transmission electron microscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and atomic force electron microscopy. The spectroscopic and microscopic analysis confirmed the successful synthesis of AgNPs by P. colubrinum extracts acting as strong reducing agents. Our results showed that reducing the silver nitrate with plant extracts formed sphere-shaped AgNPs with distances in the range of 10–50 nm. XRD analysis revealed the crystal-like nature of the nanoparticles with face-centred cubic structure, and the peaks of the XRD pattern were parallel to (111), (200), (220), and (311) planes. The synthesised AgNPs showed the potential antibacterial activity against foodborne pathogens Escherichia coli and Staphylococcus aureus. Spectrophotometric analysis of dye degradation was confirmed the catalytic activity of synthesised AgNPs. The results of the study revealed potential of phyto-synthesised AgNPs act as catalysts and is a simple and cost effective and efficient approach.
在生物纳米技术中,使用生物样品合成纳米粒子是一种广泛使用的技术,因为它比化学方法具有更小的毒性。花椒叶提取物。用于合成绿色介导的银纳米颗粒(AgNPs)。通过紫外可见光谱法对绿色合成纳米银的稳定性进行了验证,发现在410 nm处有一个吸收峰。通过傅里叶变换红外光谱对合成的纳米颗粒进行了表征,发现可能存在多种官能团和AgNPs的生物盖层,并通过x射线衍射数据证实了其晶体结构。此外,利用透射电子显微镜、扫描电子显微镜、能量色散x射线光谱学和原子力电子显微镜确认了合成银纳米颗粒的大小。光谱学和显微分析证实了以耧斗菜提取物为强还原剂成功合成AgNPs。结果表明,用植物提取物还原硝酸银,形成了距离在10 ~ 50 nm范围内的球形AgNPs。XRD分析表明,纳米颗粒具有面心立方结构,呈晶体状,XRD谱图峰平行于(111)、(200)、(220)和(311)面。合成的AgNPs对食源性病原菌大肠杆菌和金黄色葡萄球菌具有潜在的抗菌活性。对合成的AgNPs进行了染料降解的分光光度分析,证实了其催化活性。研究结果揭示了植物合成AgNPs作为催化剂的潜力,是一种简单、经济、高效的方法。
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引用次数: 7
Facile synthesis of two-dimensional copper terephthalate for efficient electrocatalytic CO2 reduction to ethylene 二维对苯二甲酸铜的简易合成用于高效电催化CO2还原为乙烯
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-07-20 DOI: 10.1080/17458080.2021.1957844
Ying Zhang, Yangmei Li, Q. Tan, Song Hong, Zhenyu Sun
Abstract Electrochemical CO2 reduction (ECR) powered by renewable electricity is reckoned to provide an effective strategy to alleviate environmental issues and energy crisis, enabling a potential carbon neutral economy. To boost the ECR to fuels and value-added chemicals, the design of highly active and selective catalysts is important. In this study, we demonstrate facile ultrasonication-facilitated synthesis of two-dimensional copper terephthalate for efficient ECR. High faradaic efficiencies (FEs) of up to 72.9% for hydrocarbons are achieved at a mild overpotential in an H-type cell. In particular, the FE for ethylene (C2H4) formation approaches 50.0% at an applied potential of −1.1 V (vs. the reversible hydrogen electrode), outperforming commercial Cu, Cu2O, CuO, Cu(OH)2 and many recently reported Cu-based materials. The C2H4 partial geometric current density is as high as ∼6.0 mA·cm−2. This work offers a simple avenue to developing advanced electrocatalysts for converting CO2 into high-value hydrocarbons.
摘要以可再生电力为动力的电化学CO2减排(ECR)被认为是缓解环境问题和能源危机的有效策略,有助于实现潜在的碳中和的经济。为了提高燃料和增值化学品的ECR,设计高活性和选择性的催化剂非常重要。在这项研究中,我们证明了超声促进二维对苯二甲酸铜的合成是有效的ECR。在H型电池中,在温和的过电位下实现了碳氢化合物高达72.9%的高法拉第效率(FE)。特别是,在−1.1的外加电势下,乙烯(C2H4)形成的FE接近50.0% V(相对于可逆氢电极),优于商业Cu、Cu2O、CuO、Cu(OH)2和许多最近报道的Cu基材料。C2H4局部几何电流密度高达~6.0 mA·cm−2。这项工作为开发将CO2转化为高价值碳氢化合物的先进电催化剂提供了一条简单的途径。
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引用次数: 4
Efficient antibacterial/biofilm, anti-cancer and photocatalytic potential of titanium dioxide nanocatalysts green synthesised using Gloriosa superba rhizome extract 金花提取物绿色合成二氧化钛纳米催化剂的高效抗菌/生物膜、抗癌和光催化潜力
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-01-12 DOI: 10.1080/17458080.2021.1872781
D. Mahendran, P. B. Kavi Kishor, N. Geetha, T. Manish, S. Sahi, P. Venkatachalam
Abstract The biomolecule-coated nanotitania catalysts were synthesised using rhizome extract of Gloriosa superba and the characteristics of the synthesised nanocatalysts were investigated by using various physiochemical methodologies. The antibacterial activity of the biomolecule coated nanotitania catalysts was tested against harmful microbial human pathogens. Nanotitania catalysts were found to be the most potential agent against gram negative bacterium i.e. Staphylococcus epidermidis. An efficient anti-biofilm activity was also observed against biofilm developing bacteria namely S. epidermidis and Pseudomonas aeruginosa. The 50% inhibitory concentration (IC50) of nanotitania catalysts noticed was 46.64 and 61.81 µg/mL for MCF-7 (cancer) L929 (normal) cell lines, respectively. Bioengineered nanotitania catalysts exhibited potential anticancer activity against breast cancer cell line. AO/EtBr staining results show distinct morphological variations such as orange and red coloured apoptotic bodies were identified in cancer cells that were treated with nanotitania catalysts. Further, the nuclear changes, mitochondrial depolarization and increased reactive oxygen species (ROS) level were also detected in nanotitania catalysts treated MCF-7 cells by Hoechst, rhodamine and DCFH-DA probe staining techniques. COMET assay confirmed the DNA destruction in the nanotitania treated cancer cells. In addition, the nanotitania catalysts exhibited potential photocatalytic activity against inorganic toxic dyes and the maximum rate of dye degradation was observed for crystal violet. The present results strongly suggest that the biomolecule coated nanotitania catalysts could be used as potential and novel compound towards biomedical as well as photocatalytic applications. Graphical Abstract
摘要以木荷根茎提取物为原料,合成了生物分子包覆的纳米二氧化钛催化剂,并采用多种物理化学方法对所合成的纳米催化剂的性能进行了研究。测试了生物分子包覆的纳米二氧化钛催化剂对人体有害微生物病原体的抗菌活性。纳米二氧化钛催化剂被发现是对抗革兰氏阴性细菌,即表皮葡萄球菌最有潜力的试剂。还观察到对形成生物膜的细菌,即表皮葡萄球菌和铜绿假单胞菌的有效抗生物膜活性。纳米二氧化钛催化剂的50%抑制浓度(IC50)分别为46.64和61.81 μg/mL用于MCF-7(癌症)L929(正常)细胞系。生物工程纳米二氧化钛催化剂对癌症细胞系具有潜在的抗癌活性。AO/EtBr染色结果显示,在用纳米二氧化钛催化剂处理的癌症细胞中鉴定出不同的形态学变化,例如橙色和红色的凋亡体。此外,通过Hoechst、罗丹明和DCFH-DA探针染色技术,在纳米二氧化钛催化剂处理的MCF-7细胞中还检测到细胞核变化、线粒体去极化和活性氧(ROS)水平增加。COMET测定证实了纳米二氧化钛处理的癌症细胞中的DNA破坏。此外,纳米二氧化钛催化剂对无机有毒染料表现出潜在的光催化活性,对结晶紫的染料降解率最高。目前的结果强烈表明,生物分子包覆的纳米二氧化钛催化剂可以作为一种潜在的新型化合物用于生物医学和光催化应用。图形摘要
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引用次数: 13
EVA enhances the interfacial strength of EPS concrete: a molecular dynamics study EVA提高EPS混凝土界面强度的分子动力学研究
IF 2.8 4区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2021-01-01 DOI: 10.1080/17458080.2021.2003338
Yong Feng, Dajing Qin, Lijuan Li, Yuan Li, Chao Wang, Pei-Cao Wang
Abstract Expanded polystyrene (EPS) concrete has high environmental and economic benefits. However, the difference in physical and chemical properties leads to a weak interface between EPS and concrete, which limits the use of EPS concrete. Based on the macro experiment of Ethylene Vinyl Acetate Copolymer (EVA) modified EPS concrete, two molecular dynamics interface models of EPS/C-S-H and EPS/EVA/C-S-H were constructed by molecular dynamics simulation, and their interface strengthening mechanism was discussed. The results of interfacial interaction analysis show that EVA increases the interfacial interaction energy and binding energy between EPS and C-S-H, and improves the adhesion between EPS and cement base. The results of radial distribution function analysis show that in the model with the modifier, there are not only Van der Waals forces and hydrogen bonds in the model without the modifier, but also strong interactions such as Ca - = O and OT - = O. The results of mechanical property analysis show that the elastic modulus of EPS concrete interface model after adding modifier is improved, and its interface properties are improved. The molecular dynamics simulation carried out in this paper shows that EVA acts as a bridge between EPS and C-S-H and enhances its interfacial properties. This study can provide basic theoretical support for the application of EPS concrete and reference for the development of high-performance composite cement-based materials. Graphical Abstract
摘要发泡聚苯乙烯(EPS)混凝土具有较高的环境效益和经济效益。然而,物理和化学性质的差异导致EPS和混凝土之间的界面较弱,这限制了EPS混凝土的使用。在乙烯-醋酸乙烯共聚物(EVA)改性EPS混凝土宏观实验的基础上,通过分子动力学模拟,建立了EPS/C-S-H和EPS/EVA/C-H两种分子动力学界面模型,探讨了它们的界面强化机理。界面相互作用分析结果表明,EVA提高了EPS与C-S-H的界面相互作用能和结合能,改善了EPS与水泥基体的粘结性能。径向分布函数分析结果表明,在加入改性剂的模型中,在不加入改性物的模型中不仅存在范德华力和氢键,而且存在Ca-=O和OT-=O等强相互作用,并且改善了其界面性质。本文进行的分子动力学模拟表明,EVA作为EPS和C-S-H之间的桥梁,增强了其界面性能。本研究可为EPS混凝土的应用提供基础理论支持,为开发高性能复合水泥基材料提供参考。图形摘要
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引用次数: 14
期刊
Journal of Experimental Nanoscience
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