首页 > 最新文献

Arabian Journal of Chemistry最新文献

英文 中文
U(Ⅵ) sorption by porous sodium zirconium phosphate pellets from aqueous solution 多孔磷酸锆钠颗粒从水溶液中吸附铀(Ⅵ)的情况
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-10-01 DOI: 10.1016/j.arabjc.2024.106007
Cheng Wang , Bingtao Gui , Tianjie Li , Ruiyang Chang , Junxiang Shu , Xiaoqin Deng , Li Chen , Maodan Luo , Bing Jiang , Su Xu , Juan Zhai , Jun Liu , Changsong Zhao
Zirconium phosphate is the first artificially produced layered phosphate that can sorb a variety of nuclides from solutions. Sodium zirconium phosphate (NZP) was a type of α-zirconium phosphate (α-ZrP). The porous sodium zirconium phosphate pellets (p-NZP-P) with a diameter of more than ∼3 mm were prepared and used for uranium sorption. The p-NZP-P could be immersed in solutions for more than 5 days without dissolving and structurally collapsing. The sorption properties of U(Ⅵ) on p-NZP-P in solutions were investigated by both static and dynamic sorption tests. Synthetic p-NZP-P was analyzed in detail using various characterizations to investigate their character and structural changes. In the static sorption experiment, the equilibrium sorption capacity reached the 77.5 ± 1.5 mg·g−1 when the initial concentration of U(Ⅵ) was 100 mg/L, pHinitial = 4.5, T = 25 ℃. Uranium sorption increased by ∼69 % and ∼215 %, respectively, when the initial uranium concentration was increased from 100 to 300 mg·L−1 and the temperature was increased from 15 to 55 °C. Furthermore, uranium sorption increased by ∼541 % when the initial pH increased from 2.5 to 4.5, while it decreased by ∼39 % when the initial pH increased from 4.5 to 7.0. The sorption data corresponded to the pseudo-second-order kinetic model and the Langmuir isotherm model, as well as the theoretically predicted value of sorption capacity (∼199.9 mg·g−1). The results of the dynamic sorption experiment showed that decreasing the quality, increasing the flow rate and the initial U(Ⅵ) concentration would shorten the breakthrough time. The dynamic sorption data agreed well with the Thomas model. The characterization confirmed the porous properties, while the U(Ⅵ) sorption mechanisms relate to –OH coordination and ion exchange. A radioactive rare earth wastewater treatment test suggested that p-NZP-P could be the potential uranium sorbent due to its good stability and efficiency. This paper opened opportunities for the development of practical materials for treating radioactive wastewater in the application of actual scenarios.
磷酸锆是第一种人工生产的层状磷酸盐,可以从溶液中吸附各种核素。磷酸锆钠(NZP)是α-磷酸锆(α-ZrP)的一种。制备了直径大于 ∼3 mm 的多孔磷酸锆钠颗粒(p-NZP-P),并将其用于铀吸附。p-NZP-P 可在溶液中浸泡 5 天以上而不会溶解和结构坍塌。通过静态和动态吸附试验研究了溶液中 p-NZP-P 对铀(Ⅵ)的吸附特性。利用各种表征方法对合成的 p-NZP-P 进行了详细分析,以研究其特性和结构变化。在静态吸附实验中,当铀(Ⅵ)的初始浓度为 100 mg/L,pHinitial = 4.5,T = 25 ℃时,平衡吸附容量达到 77.5 ± 1.5 mg-g-1。当初始铀浓度从 100 mg-L-1 增加到 300 mg-L-1,温度从 15 ℃ 增加到 55 ℃ 时,铀吸附量分别增加了 ∼69 % 和 ∼215 %。此外,当初始 pH 值从 2.5 升至 4.5 时,铀吸附量增加了 ∼541 %,而当初始 pH 值从 4.5 升至 7.0 时,铀吸附量减少了 ∼39 %。吸附数据符合假二阶动力学模型和 Langmuir 等温线模型,也符合吸附容量的理论预测值(∼199.9 mg-g-1)。动态吸附实验结果表明,降低质量、增加流速和初始 U(Ⅵ)浓度都会缩短突破时间。动态吸附数据与托马斯模型十分吻合。表征证实了其多孔特性,而铀(Ⅵ)的吸附机理则与 -OH 配位和离子交换有关。放射性稀土废水处理试验表明,p-NZP-P 具有良好的稳定性和高效性,可能成为潜在的铀吸附剂。本文为在实际应用场景中开发处理放射性废水的实用材料提供了机会。
{"title":"U(Ⅵ) sorption by porous sodium zirconium phosphate pellets from aqueous solution","authors":"Cheng Wang ,&nbsp;Bingtao Gui ,&nbsp;Tianjie Li ,&nbsp;Ruiyang Chang ,&nbsp;Junxiang Shu ,&nbsp;Xiaoqin Deng ,&nbsp;Li Chen ,&nbsp;Maodan Luo ,&nbsp;Bing Jiang ,&nbsp;Su Xu ,&nbsp;Juan Zhai ,&nbsp;Jun Liu ,&nbsp;Changsong Zhao","doi":"10.1016/j.arabjc.2024.106007","DOIUrl":"10.1016/j.arabjc.2024.106007","url":null,"abstract":"<div><div>Zirconium phosphate is the first artificially produced layered phosphate that can sorb a variety of nuclides from solutions. Sodium zirconium phosphate (NZP) was a type of α-zirconium phosphate (α-ZrP). The porous sodium zirconium phosphate pellets (p-NZP-P) with a diameter of more than ∼3 mm were prepared and used for uranium sorption. The p-NZP-P could be immersed in solutions for more than 5 days without dissolving and structurally collapsing. The sorption properties of U(Ⅵ) on p-NZP-P in solutions were investigated by both static and dynamic sorption tests. Synthetic p-NZP-P was analyzed in detail using various characterizations to investigate their character and structural changes. In the static sorption experiment, the equilibrium sorption capacity reached the 77.5 ± 1.5 mg·g<sup>−1</sup> when the initial concentration of U(Ⅵ) was 100 mg/L, pH<sub>initial</sub> = 4.5, <em>T</em> = 25 ℃. Uranium sorption increased by ∼69 % and ∼215 %, respectively, when the initial uranium concentration was increased from 100 to 300 mg·L<sup>−1</sup> and the temperature was increased from 15 to 55 °C. Furthermore, uranium sorption increased by ∼541 % when the initial pH increased from 2.5 to 4.5, while it decreased by ∼39 % when the initial pH increased from 4.5 to 7.0. The sorption data corresponded to the pseudo-second-order kinetic model and the Langmuir isotherm model, as well as the theoretically predicted value of sorption capacity (∼199.9 mg·g<sup>−1</sup>). The results of the dynamic sorption experiment showed that decreasing the quality, increasing the flow rate and the initial U(Ⅵ) concentration would shorten the breakthrough time. The dynamic sorption data agreed well with the Thomas model. The characterization confirmed the porous properties, while the U(Ⅵ) sorption mechanisms relate to –OH coordination and ion exchange. A radioactive rare earth wastewater treatment test suggested that p-NZP-P could be the potential uranium sorbent due to its good stability and efficiency. This paper opened opportunities for the development of practical materials for treating radioactive wastewater in the application of actual scenarios.</div></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 106007"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fabrication of boron nitride/copper oxide@multi-walled carbon nanotubes composites for enhancing heat transfer and photothermal conversion of phase change materials 制备氮化硼/氧化铜@多壁碳纳米管复合材料,以增强相变材料的传热和光热转换能力
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-18 DOI: 10.1016/j.arabjc.2024.105997
Weifang Han , Deyi Liu , Guoliang Wang , Suliang Li , En You , Zhengfeng Jia , Yuchao Li

To realize the efficient storage and conversion of solar energy by phase change materials (PCMs), low photothermal conversion efficiency and poor heat transfer performance remain great challenges. Herein, polyethylene glycol (PEG)-based composite PCMs with excellent photothermal conversion performance and exceptional thermal management capability were obtained by using boron nitride/copper oxide@multi-walled carbon nanotubes (BN/CuO@MWCNTs) as the thermal conductive and photothermal conversion enhancement fillers. The results indicate that owing to the bridging effect, the introduction of CuO and MWCNTs on the BN surface can construct additional heat transfer paths, resulting in a high thermal conductivity of up to 2.35 W/(m·K) for the as-prepared PEG/BN/CuO@MWCNTs composite, which is about 9-folds enhancement than pristine PEG. Simultaneously, the supercooling degree of PEG in PEG/BN/CuO@MWCNTs is effectively suppressed due to the synergistic nucleation effect of BN, CuO and MWCNTs. Additionally, the PEG/BN/CuO@MWCNTs composites not only exhibit a high latent-heat capacity of 154.5 J/g and a high photothermal conversion efficiency of 92.2 %, but also show favorable shape stability and durable reliability. This work offers a workable solution for the synergistic enhancement of photothermal conversion and thermal management, which can effectively promote the practical application in solar energy conversion and storage.

要利用相变材料(PCMs)实现太阳能的高效储存和转换,光热转换效率低和传热性能差仍然是巨大的挑战。本文以氮化硼/氧化铜@多壁碳纳米管(BN/CuO@MWCNTs)作为导热和光热转换增强填料,获得了具有优异光热转换性能和热管理能力的聚乙二醇(PEG)基复合 PCM。结果表明,由于桥接效应,在 BN 表面引入 CuO 和 MWCNTs 可以构建额外的传热路径,从而使制备的 PEG/BN/CuO@MWCNTs 复合材料的导热系数高达 2.35 W/(m-K),是原始 PEG 的 9 倍。同时,由于 BN、CuO 和 MWCNTs 的协同成核效应,PEG/BN/CuO@MWCNTs 中 PEG 的过冷度得到了有效抑制。此外,PEG/BN/CuO@MWCNTs 复合材料不仅具有 154.5 J/g 的高潜热能力和 92.2 % 的高光热转换效率,还具有良好的形状稳定性和持久可靠性。这项工作为协同增强光热转换和热管理提供了可行的解决方案,可有效促进太阳能转换和储存的实际应用。
{"title":"Fabrication of boron nitride/copper oxide@multi-walled carbon nanotubes composites for enhancing heat transfer and photothermal conversion of phase change materials","authors":"Weifang Han ,&nbsp;Deyi Liu ,&nbsp;Guoliang Wang ,&nbsp;Suliang Li ,&nbsp;En You ,&nbsp;Zhengfeng Jia ,&nbsp;Yuchao Li","doi":"10.1016/j.arabjc.2024.105997","DOIUrl":"10.1016/j.arabjc.2024.105997","url":null,"abstract":"<div><p>To realize the efficient storage and conversion of solar energy by phase change materials (PCMs), low photothermal conversion efficiency and poor heat transfer performance remain great challenges. Herein, polyethylene glycol (PEG)-based composite PCMs with excellent photothermal conversion performance and exceptional thermal management capability were obtained by using boron nitride/copper oxide@multi-walled carbon nanotubes (BN/CuO@MWCNTs) as the thermal conductive and photothermal conversion enhancement fillers. The results indicate that owing to the bridging effect, the introduction of CuO and MWCNTs on the BN surface can construct additional heat transfer paths, resulting in a high thermal conductivity of up to 2.35 W/(m·K) for the as-prepared PEG/BN/CuO@MWCNTs composite, which is about 9-folds enhancement than pristine PEG. Simultaneously, the supercooling degree of PEG in PEG/BN/CuO@MWCNTs is effectively suppressed due to the synergistic nucleation effect of BN, CuO and MWCNTs. Additionally, the PEG/BN/CuO@MWCNTs composites not only exhibit a high latent-heat capacity of 154.5 J/g and a high photothermal conversion efficiency of 92.2 %, but also show favorable shape stability and durable reliability. This work offers a workable solution for the synergistic enhancement of photothermal conversion and thermal management, which can effectively promote the practical application in solar energy conversion and storage.</p></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105997"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S187853522400399X/pdfft?md5=5803f172eeea4264663d5729d6233e3a&pid=1-s2.0-S187853522400399X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhanced sonophoto-catalytic and adsorption capabilities of Fe3O4@MC/MWCNT-CuO/Ag for petrochemical organic pollutants degradation from industrial process streams 增强 Fe3O4@MC/MWCNT-CuO/Ag 的声光催化和吸附能力,用于降解工业工艺流程中的石化有机污染物
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-16 DOI: 10.1016/j.arabjc.2024.105994
Saeed Rajabi , Hassan Hashemi , Mohammad Reza Samaei , Alireza Nasiri , Abooalfazl Azhdarpoor , Saeed Yousefinejad

To address the problem of petrochemical organic pollutants in water, specifically monoethylene glycol (MEG) present in industrial process streams, in this research, we synthesized and evaluated a multifunctional nanocomposite, Fe3O4@MC/MWCNT-CuO/Ag. The nanocomposite was produced by combining magnetic Fe3O4 nanoparticles, methylcellulose (MC), multi-walled carbon nanotubes (MWCNTs), and CuO/Ag nanoparticles by an integrated synthesis process. A consistent dispersion of nanoparticles, with diameters ranging from 30-40 nm, was discovered by FESEM analysis, showing effective integration without aggregation. Effective synthesis was demonstrated by well-doped and evenly dispersed CuO and Ag nanoparticles. Functional groups that improve electrostatic interactions with contaminants hence enhancing catalytic performance and adsorption efficiency, were validated by FTIR analysis. XRD indicated an unchanged crystal structure with an average crystallite size of 8.67 nm. The anticipated elemental composition was verified by EDS & mapping. A VSM study revealed magnetic characteristics (9.33 emu/g) that simplify nanocomposite separation and reuse. TGA proved thermal stability to be up to 600 °C. A BET study showed a highly specific surface area of 67.661 m2/g, enhancing adsorption. According to DRS and PL studies, the bandgap was lowered by 1.31 eV, which led to better optical absorption. The nanocomposite exhibited notable MEG removal efficiency, with 72 % in adsorption, 65 % in photocatalysis, and 56 % in sonocatalysis. This makes it a promising alternative for the remediation of organic pollutants in water treatment.

为了解决水中的石化有机污染物问题,特别是工业工艺流程中的单甘醇(MEG),我们在本研究中合成并评估了一种多功能纳米复合材料--Fe3O4@MC/MWCNT-CuO/Ag。该纳米复合材料由磁性 Fe3O4 纳米粒子、甲基纤维素(MC)、多壁碳纳米管(MWCNT)和 CuO/Ag 纳米粒子通过集成合成工艺制成。通过 FESEM 分析发现,纳米粒子的分散一致,直径在 30-40 纳米之间,显示出有效的整合,没有聚集现象。掺杂良好、分散均匀的氧化铜和银纳米粒子证明了合成的有效性。傅立叶变换红外光谱分析证实,功能基团可改善与污染物的静电相互作用,从而提高催化性能和吸附效率。XRD 显示晶体结构不变,平均结晶尺寸为 8.67 nm。EDS & mapping 验证了预期的元素组成。VSM 研究显示,磁性特征(9.33 emu/g)简化了纳米复合材料的分离和再利用。TGA 证明热稳定性高达 600 °C。BET 研究表明,纳米复合材料具有 67.661 m2/g 的高比表面积,从而增强了吸附性。根据 DRS 和 PL 研究,带隙降低了 1.31 eV,从而提高了光吸收效果。该纳米复合材料具有显著的 MEG 去除效率,吸附效率为 72%,光催化效率为 65%,声催化效率为 56%。这使它成为水处理中修复有机污染物的一种很有前途的选择。
{"title":"Enhanced sonophoto-catalytic and adsorption capabilities of Fe3O4@MC/MWCNT-CuO/Ag for petrochemical organic pollutants degradation from industrial process streams","authors":"Saeed Rajabi ,&nbsp;Hassan Hashemi ,&nbsp;Mohammad Reza Samaei ,&nbsp;Alireza Nasiri ,&nbsp;Abooalfazl Azhdarpoor ,&nbsp;Saeed Yousefinejad","doi":"10.1016/j.arabjc.2024.105994","DOIUrl":"10.1016/j.arabjc.2024.105994","url":null,"abstract":"<div><p>To address the problem of petrochemical organic pollutants in water, specifically monoethylene glycol (MEG) present in industrial process streams, in this research, we synthesized and evaluated a multifunctional nanocomposite, Fe<sub>3</sub>O<sub>4</sub>@MC/MWCNT-CuO/Ag. The nanocomposite was produced by combining magnetic Fe<sub>3</sub>O<sub>4</sub> nanoparticles, methylcellulose (MC), multi-walled carbon nanotubes (MWCNTs), and CuO/Ag nanoparticles by an integrated synthesis process. A consistent dispersion of nanoparticles, with diameters ranging from 30-40 nm, was discovered by FESEM analysis, showing effective integration without aggregation. Effective synthesis was demonstrated by well-doped and evenly dispersed CuO and Ag nanoparticles. Functional groups that improve electrostatic interactions with contaminants hence enhancing catalytic performance and adsorption efficiency, were validated by FTIR analysis. XRD indicated an unchanged crystal structure with an average crystallite size of 8.67 nm. The anticipated elemental composition was verified by EDS &amp; mapping. A VSM study revealed magnetic characteristics (9.33 emu/g) that simplify nanocomposite separation and reuse. TGA proved thermal stability to be up to 600 °C. A BET study showed a highly specific surface area of 67.661 m<sup>2</sup>/g, enhancing adsorption. According to DRS and PL studies, the bandgap was lowered by 1.31 eV, which led to better optical absorption. The nanocomposite exhibited notable MEG removal efficiency, with 72 % in adsorption, 65 % in photocatalysis, and 56 % in sonocatalysis. This makes it a promising alternative for the remediation of organic pollutants in water treatment.</p></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105994"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1878535224003964/pdfft?md5=452fdd95ea9d7a2ae6d8b88728d92735&pid=1-s2.0-S1878535224003964-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270763","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pesticide residues and associated health effects in marketed fruits in Saudi Arabia 沙特阿拉伯市售水果中的农药残留及其对健康的影响
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-17 DOI: 10.1016/j.arabjc.2024.105993
Majed S. Alokail , Manal E.A. Elhalwagy , Sherif H. Abd-Alrahman , Abdullah M. Alnaami , Syed D. Hussain , Osama E. Amer , Shaun Sabico , Nasser M. Al-Daghri

Aim

This study evaluated the pesticide residues in some fruits collected from different markets in Saudi Arabia (SA) and determined potential health risks associated with them.

Methods

Concentrations of pesticide residues in 12 types of fruits from local markets in SA from 2020 to 2022 were collected and evaluated. Multiple residue extraction method QuEChERS followed by LC-MS/MS and GC–MS/MS, were used to analyze 161 samples.

Results

Only 10 out of 161 samples (6.2 %) were free of pesticides. A total of 132 (87.4 %) pesticide residues were below MRLs, with 19 (12 %) of samples exceeding MRLs. Detected pesticide residues belonged to different chemical classes of pesticides including organophosphates, pyrethroids, organochlorines, neonicotinoids and fungicides. Risk assessment of human exposure to pesticides via the intake of the fruit types was performed. Hazard index (HI) for most fruit types were found to be less than 1. Oranges, grapes and pomegranates were the most consumed fruit types (31.6 g/day,15.8 g/day,10.8 g/day) and were contaminated with pesticide residues. Fluopyram, imazalil, chlorpyrifos, finamiphos and indoxacarb had HIs (1.32, 2.76,3.6,3.6,1.5) showed high risk index suggesting risk for systemic toxicity in consumers dependent on the amount of consumption.

Conclusion

In summary, high detection rate of pesticide residues was found in different fruits sold in local markets in SA. Regular biomonitoring programs for food crops in SA markets should be enforced, particularly in identified crops with His >1 to increase food safety within the SA community.

本研究评估了从沙特阿拉伯(Saudi Arabia,SA)不同市场收集的一些水果中的农药残留,并确定了与之相关的潜在健康风险。结果在 161 个样品中,只有 10 个样品(6.2%)不含农药。共有 132 个样本(87.4%)的农药残留量低于最高残留限量,19 个样本(12%)的农药残留量超过了最高残留限量。检测到的残留除害剂属于不同化学类别的除害剂,包括有机磷类、拟除虫菊酯类、有机氯类、新烟碱类和杀菌剂。对人类通过摄入这些水果接触农药的风险进行了评估。结果发现,大多数水果种类的危害指数(HI)小于 1。橘子、葡萄和石榴是食用量最大的水果种类(分别为 31.6 克/天、15.8 克/天和 10.8 克/天),并受到农药残留的污染。氟吡草胺、咪鲜胺、毒死蜱、氟虫腈和茚虫威的 HI 值(1.32、2.76、3.6、3.6、1.5)显示出较高的风险指数,表明消费者的系统毒性风险取决于食用量。为提高南澳大利亚社区的食品安全,应定期对南澳大利亚市场上的粮食作物实施生物监测计划,尤其是已确定为 His >1 的作物。
{"title":"Pesticide residues and associated health effects in marketed fruits in Saudi Arabia","authors":"Majed S. Alokail ,&nbsp;Manal E.A. Elhalwagy ,&nbsp;Sherif H. Abd-Alrahman ,&nbsp;Abdullah M. Alnaami ,&nbsp;Syed D. Hussain ,&nbsp;Osama E. Amer ,&nbsp;Shaun Sabico ,&nbsp;Nasser M. Al-Daghri","doi":"10.1016/j.arabjc.2024.105993","DOIUrl":"10.1016/j.arabjc.2024.105993","url":null,"abstract":"<div><h3>Aim</h3><p>This study evaluated the pesticide residues in some fruits collected from different markets in Saudi Arabia (SA) and determined potential health risks associated with them.</p></div><div><h3>Methods</h3><p>Concentrations of pesticide residues in 12 types of fruits from local markets in SA from 2020 to 2022 were collected and evaluated. Multiple residue extraction method QuEChERS followed by LC-MS/MS and GC–MS/MS, were used to analyze 161 samples<strong>.</strong></p></div><div><h3>Results</h3><p>Only 10 out of 161 samples (6.2 %) were free of pesticides. A total of 132 (87.4 %) pesticide residues were below MRLs, with 19 (12 %) of samples exceeding MRLs. Detected pesticide residues belonged to different chemical classes of pesticides including organophosphates, pyrethroids, organochlorines, neonicotinoids and fungicides. Risk assessment of human exposure to pesticides via the intake of the fruit types was performed. Hazard index (HI) for most fruit types were found to be less than 1. Oranges, grapes and pomegranates were the most consumed fruit types (31.6 g/day,15.8 g/day,10.8 g/day) and were contaminated with pesticide residues. Fluopyram, imazalil, chlorpyrifos, finamiphos and indoxacarb had HIs (1.32, 2.76,3.6,3.6,1.5) showed high risk index suggesting risk for systemic toxicity in consumers dependent on the amount of consumption.</p></div><div><h3>Conclusion</h3><p>In summary, high detection rate of pesticide residues was found in different fruits sold in local markets in SA. Regular biomonitoring programs for food crops in SA markets should be enforced, particularly in identified crops with His &gt;1 to increase food safety within the SA community.</p></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105993"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1878535224003952/pdfft?md5=19c4e5e93d62d9434b000e393653c070&pid=1-s2.0-S1878535224003952-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fast thermo-responsive thermoset self-healing polymers based on bio-derived Benzoxazine/Epoxidized castor oil copolymers for coating applications 基于生物衍生苯并恶嗪/环氧化蓖麻油共聚物的快速热响应热固性自愈合聚合物的涂料应用
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-21 DOI: 10.1016/j.arabjc.2024.106005
Phattarin Mora , Sarawut Rimdusit , Chanchira Jubsilp
This work emphasized on development of a novel bio-derived self-healing copolymer fabricated from benzoxazine and epoxy resins by varying weight ratios. The bio-derived benzoxazine (E-fa) acted as a healing agent was copolymerized with bio-derived epoxy resin namely epoxidized castor oil (ECO). Three main essential properties of the developed copolymer were systematically investigated: thermal property, mechanical property, and self-healing capacity. The numerical simulation was also used to study and predict the ability of roof coatings based on the developed copolymers. The results showed that the reversible crosslinking reaction occurred and resulted in state transition of the copolymers. The mechanical property i.e., tensile strength and peel strength to stainless steel substrate, were substantially improved with the incorporation of ECO. The increase in E-fa contents can enhance the thermos-responsive healing performance of the copolymers up to 93% via reversible reactions with rapid surface damage healed within 2 min. Furthermore, the experimental and numerical results revealed that the thermo-responsive thermoset self-healing bio-derived benzoxazine/epoxy copolymers have a potential use in coating applications required fast self-healing performance and good mechanical properties.
这项工作的重点是开发一种新型生物自愈合共聚物,该共聚物由不同重量比的苯并恶嗪和环氧树脂制成。作为愈合剂的生物萃取苯并恶嗪(E-fa)与生物萃取环氧树脂(即环氧化蓖麻油(ECO))共聚。系统研究了所开发共聚物的三大基本特性:热特性、机械特性和自愈能力。此外,还利用数值模拟来研究和预测基于所开发共聚物的屋顶涂料的性能。结果表明,共聚物发生了可逆交联反应,并导致了状态转变。加入 ECO 后,共聚物的机械性能,即对不锈钢基材的拉伸强度和剥离强度得到了大幅提高。通过可逆反应,E-fa 含量的增加可使共聚物的热响应愈合性能提高 93%,表面损伤可在 2 分钟内迅速愈合。此外,实验和数值结果表明,热响应热固性自愈合生物衍生苯并恶嗪/环氧共聚物可用于要求快速自愈合性能和良好机械性能的涂料应用领域。
{"title":"Fast thermo-responsive thermoset self-healing polymers based on bio-derived Benzoxazine/Epoxidized castor oil copolymers for coating applications","authors":"Phattarin Mora ,&nbsp;Sarawut Rimdusit ,&nbsp;Chanchira Jubsilp","doi":"10.1016/j.arabjc.2024.106005","DOIUrl":"10.1016/j.arabjc.2024.106005","url":null,"abstract":"<div><div>This work emphasized on development of a novel bio-derived self-healing copolymer fabricated from benzoxazine and epoxy resins by varying weight ratios. The bio-derived benzoxazine (E-fa) acted as a healing agent was copolymerized with bio-derived epoxy resin namely epoxidized castor oil (ECO). Three main essential properties of the developed copolymer were systematically investigated: thermal property, mechanical property, and self-healing capacity. The numerical simulation was also used to study and predict the ability of roof coatings based on the developed copolymers. The results showed that the reversible crosslinking reaction occurred and resulted in state transition of the copolymers. The mechanical property i.e., tensile strength and peel strength to stainless steel substrate, were substantially improved with the incorporation of ECO. The increase in E-fa contents can enhance the thermos-responsive healing performance of the copolymers up to 93% via reversible reactions with rapid surface damage healed within 2 min. Furthermore, the experimental and numerical results revealed that the thermo-responsive thermoset self-healing bio-derived benzoxazine/epoxy copolymers have a potential use in coating applications required fast self-healing performance and good mechanical properties.</div></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 106005"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1878535224004076/pdfft?md5=3de23f7b1b2692a14451d9bf3a933bc5&pid=1-s2.0-S1878535224004076-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Highly efficient platinum nano-particles decorated multi-walled carbon nanotubes (Pt/MWCNTs) catalyst for catalytic hydrogenation of styrene–butadiene–styrene (SBS) copolymer 用于苯乙烯-丁二烯-苯乙烯(SBS)共聚物催化加氢的高效铂纳米颗粒装饰多壁碳纳米管(Pt/MWCNTs)催化剂
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-05 DOI: 10.1016/j.arabjc.2024.105983
Alaaddin M.M. Saeed , Gui-Ping Cao , Ahmed S. Al-Fatesh , Salwa B. Alreshaidan , Nawab Ali , Mustapha Sani Shehu , Jun-Yang Yan
This study presents the practical synthesis of platinum nanoparticle decorated multi-walled carbon nanotubes (Pt/MWCNTs) catalysts and their novel use in hydrogenating styrene–butadiene–styrene (SBS) triblock copolymers. The Pt/MWCNTs catalyst exhibited remarkable activity and selectivity in fully hydrogenating the polystyrene and polybutadiene segments within a styrene–butadiene–styrene (SBS) triblock copolymer. The characterizations proved that the Pt/MWCNTs catalyst possesses well-dispersed Pt nanoparticles with a large specific surface area (159.5501 m2/g). Additionally, the catalyst is with a mesoporous structure. As a result, the catalytic hydrogenation of SBS using a Pt/MWCNTs catalyst achieves a high degree of hydrogenation, with 100 % selectivity towards the polystyrene and polybutadiene blocks in the SBS triblock copolymer at 180 °C after 9 h. The Pt/MWCNTs catalyst was characterized via SEM, TEM, HRTEM, XRD, XPS, Raman, TG, and BET. Simultaneously, the SBS and cyclic block copolymer (CBC) were characterized via GPC, FTIR, 1H NMR, 13C NMR, and TG. In this work, Pt/MWCNTs catalyst with high activity and selectivity is developed for unsaturated polymer hydrogenation.
本研究介绍了铂纳米粒子装饰多壁碳纳米管(Pt/MWCNTs)催化剂的实际合成及其在苯乙烯-丁二烯-苯乙烯(SBS)三嵌段共聚物氢化中的新用途。在完全氢化苯乙烯-丁二烯-苯乙烯(SBS)三嵌段共聚物中的聚苯乙烯和聚丁二烯段时,Pt/MWCNTs 催化剂表现出显著的活性和选择性。表征结果表明,Pt/MWCNTs 催化剂具有分散良好的铂纳米颗粒,比表面积大(159.5501 m2/g)。此外,催化剂还具有介孔结构。因此,使用 Pt/MWCNTs 催化剂对 SBS 进行催化氢化时,氢化程度很高,在 9 小时后的 180 °C 温度下,对 SBS 三嵌段共聚物中聚苯乙烯和聚丁二烯嵌段的选择性达到 100%。同时,通过 GPC、傅立叶变换红外光谱、1H NMR、13C NMR 和 TG 对 SBS 和环状嵌段共聚物 (CBC) 进行了表征。这项研究开发了用于不饱和聚合物加氢的高活性和高选择性 Pt/MWCNTs 催化剂。
{"title":"Highly efficient platinum nano-particles decorated multi-walled carbon nanotubes (Pt/MWCNTs) catalyst for catalytic hydrogenation of styrene–butadiene–styrene (SBS) copolymer","authors":"Alaaddin M.M. Saeed ,&nbsp;Gui-Ping Cao ,&nbsp;Ahmed S. Al-Fatesh ,&nbsp;Salwa B. Alreshaidan ,&nbsp;Nawab Ali ,&nbsp;Mustapha Sani Shehu ,&nbsp;Jun-Yang Yan","doi":"10.1016/j.arabjc.2024.105983","DOIUrl":"10.1016/j.arabjc.2024.105983","url":null,"abstract":"<div><div>This study presents the practical synthesis of platinum nanoparticle decorated multi-walled carbon nanotubes (Pt/MWCNTs) catalysts and their novel use in hydrogenating styrene–butadiene–styrene (SBS) triblock copolymers. The Pt/MWCNTs catalyst exhibited remarkable activity and selectivity in fully hydrogenating the polystyrene and polybutadiene segments within a styrene–butadiene–styrene (SBS) triblock copolymer. The characterizations proved that the Pt/MWCNTs catalyst possesses well-dispersed Pt nanoparticles with a large specific surface area (159.5501 m<sup>2</sup>/g). Additionally, the catalyst is with a mesoporous structure. As a result, the catalytic hydrogenation of SBS using a Pt/MWCNTs catalyst achieves a high degree of hydrogenation, with 100 % selectivity towards the polystyrene and polybutadiene blocks in the SBS triblock copolymer at 180 °C after 9 h. The Pt/MWCNTs catalyst was characterized via SEM, TEM, HRTEM, XRD, XPS, Raman, TG, and BET. Simultaneously, the SBS and cyclic block copolymer (CBC) were characterized via GPC, FTIR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and TG. In this work, Pt/MWCNTs catalyst with high activity and selectivity is developed for unsaturated polymer hydrogenation.</div></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105983"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrodeposited zinc oxide nanoparticles: Synthesis, characterization, and anti-cervical cancer effects 电沉积氧化锌纳米粒子:合成、表征和抗宫颈癌效果
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-15 DOI: 10.1016/j.arabjc.2024.105992
Yingying Chen , Xinxin You , Liya Ye , Shuangshuang Mei , Junhui Yu , Youyou Xie , Kai Wang , Xing Chen
In the present study, zinc oxide nanoparticles (ZnO NPs) were synthesized via the electrodeposition method and characterized. Then, the anticancer effects of ZnO NPs against cervical cancer HeLa cells were assessed by cell viability, oxidative stress, caspase activity, qRT-PCR, MMP, and ELISA assays. XRD analysis revealed the hexagonal wurtzite phase of ZnO. SEM image of ZnO NPs showed the homogeneous spherical/hexagonal-like structures of ZnO NPs, while TEM imaging revealed the successful synthesis of ZnO NPs with an average diameter of about 8 nm. The UV–vis absorption spectrum of ZnO NPs showed a characteristic absorption band around the wavelength of 368 nm with a band gap energy (Eg) of 3.36 eV. DLS study displayed that the obtained particle size of ZnO NPs has an average size of 29.24 nm and an average zeta potential value of −19 mV. Additionally, cellular findings indicated that the proliferation of cervical cancer HeLa cells was markedly mitigated after incubation with ZnO NPs at different concentrations of 10, 50 and 100 µg/ml, however, these concentrations were not able to trigger an apparent cytotoxic effect on HUVEC non-malignant cells. Also, it was detected that ZnO NPs led to overexpression of Bax/ Bcl-2, caspase-9/-3 genes, increased level of caspase-9/-3 activity, overproduction of MDA level, inhibition of SOD and CAT activity and reduction of GSH content, MMP collapse, and upregulation of cytoplasmic cytochrome c release. In general, these findings suggested that electrodeposited synthesized ZnO NPs can induce anticancer effects in cervical cancer HeLa cells through the mitochondrial-mediated apoptosis signaling pathway.
本研究通过电沉积法合成了氧化锌纳米颗粒(ZnO NPs),并对其进行了表征。然后,通过细胞活力、氧化应激、caspase 活性、qRT-PCR、MMP 和 ELISA 检测评估了 ZnO NPs 对宫颈癌 HeLa 细胞的抗癌作用。XRD 分析显示 ZnO 为六方菱面体相。ZnO NPs 的 SEM 图像显示 ZnO NPs 呈均匀的球形/六角形结构,而 TEM 图像显示成功合成了平均直径约为 8 纳米的 ZnO NPs。ZnO NPs 的紫外-可见吸收光谱在波长 368 纳米附近显示出特征吸收带,带隙能 (Eg) 为 3.36 eV。DLS 研究显示,所获得的 ZnO NPs 的平均粒径为 29.24 nm,平均 zeta 电位值为 -19 mV。此外,细胞研究结果表明,用 10、50 和 100 µg/ml 不同浓度的氧化锌氮氧化物培养宫颈癌 HeLa 细胞后,其增殖明显减弱,但这些浓度的氧化锌氮氧化物无法对 HUVEC 非恶性细胞产生明显的细胞毒性作用。研究还发现,氧化锌纳米粒子导致 Bax/ Bcl-2、caspase-9/-3 基因过度表达,caspase-9/-3 活性水平升高,MDA 水平过高,SOD 和 CAT 活性受到抑制,GSH 含量降低,MMP 崩溃,细胞质细胞色素 c 释放上调。总之,这些研究结果表明,电沉积合成的氧化锌纳米粒子可通过线粒体介导的凋亡信号通路诱导宫颈癌 HeLa 细胞产生抗癌作用。
{"title":"Electrodeposited zinc oxide nanoparticles: Synthesis, characterization, and anti-cervical cancer effects","authors":"Yingying Chen ,&nbsp;Xinxin You ,&nbsp;Liya Ye ,&nbsp;Shuangshuang Mei ,&nbsp;Junhui Yu ,&nbsp;Youyou Xie ,&nbsp;Kai Wang ,&nbsp;Xing Chen","doi":"10.1016/j.arabjc.2024.105992","DOIUrl":"10.1016/j.arabjc.2024.105992","url":null,"abstract":"<div><div>In the present study, zinc oxide nanoparticles (ZnO NPs) were synthesized via the electrodeposition method and characterized. Then, the anticancer effects of ZnO NPs against cervical cancer HeLa cells were assessed by cell viability, oxidative stress, caspase activity, qRT-PCR, MMP, and ELISA assays. XRD analysis revealed the hexagonal wurtzite phase of ZnO. SEM image of ZnO NPs showed the homogeneous spherical/hexagonal-like structures of ZnO NPs, while TEM imaging revealed the successful synthesis of ZnO NPs with an average diameter of about 8 nm. The UV–vis absorption spectrum of ZnO NPs showed a characteristic absorption band around the wavelength of 368 nm with a band gap energy (Eg) of 3.36 eV. DLS study displayed that the obtained particle size of ZnO NPs has an average size of 29.24 nm and an average zeta potential value of −19 mV. Additionally, cellular findings indicated that the proliferation of cervical cancer HeLa cells was markedly mitigated after incubation with ZnO NPs at different concentrations of 10, 50 and 100 µg/ml, however, these concentrations were not able to trigger an apparent cytotoxic effect on HUVEC non-malignant cells. Also, it was detected that ZnO NPs led to overexpression of Bax/ Bcl-2, caspase-9/-3 genes, increased level of caspase-9/-3 activity, overproduction of MDA level, inhibition of SOD and CAT activity and reduction of GSH content, MMP collapse, and upregulation of cytoplasmic cytochrome <em>c</em> release. In general, these findings suggested that electrodeposited synthesized ZnO NPs can induce anticancer effects in cervical cancer HeLa cells through the mitochondrial-mediated apoptosis signaling pathway.</div></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105992"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Copolymerization of ethylene and isoprene initiated by metallocene catalyst 茂金属催化剂引发的乙烯和异戊二烯共聚反应
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-12 DOI: 10.1016/j.arabjc.2024.105989
Amjad Ali , Muhammad Nadeem , Ahmad Naveed , Jamile Mohammadi Moradian , Syed Najeeb-Uz-Zaman Haider , Shahid Khan , Adnan Murad Bhayo , Jianwei Lu , Rai Nauman Ali , Naushad Ahmad , Fan Zhiqiang , Li Guo

In this study, we explore the dynamic nature of metallocene catalysts during ethylene/isoprene E/IP) copolymerization, with a focus on the influence of various reaction parameters. Challenges, why do olefinic catalysts show lower activity and molecular weight (Mw) at higher temperatures and low activity with higher diene content? Firstly, we investigate the observed phenomena of decreased catalyst activity and Mw at elevated temperatures using 1.25 μmole of the metallocene. Notably, a substantial increase in active sites from 30 °C to 40 °C, reaching a peak of 89 %. Surprisingly, further temperature increments lead to a noticeable decline in active sites. At 30 °C, the active site primarily engages in the insertion of IP through 3,4 connections, with no detectable cis-1,4 or trans-1,4 connections, which suggests a lack of stereoselectivity at this temperature. At 40–50°C, cis/trans-1,4 connections and active sites are approaching a higher level. This implies a reduction in chain transfer reactions, making catalytic active sites more favorable to cis/trans-1,4 connections. Secondly, we observe a remarkable impact of IP concentration in the E/IP copolymers, active centers, and activity show stability when the amount of IP was 0.116–0.48 mol/L and then started to decline when the amount of IP 0.96 mol/L, indicating a threshold beyond which deactivation occurs. Increasing IP concentration not only reduces activity and active sites but also fails to reactivate dormant polyethylene sites. The Mw and active centers of copolymers progressively decrease with elevated IP concentration, suggesting a faster chain transfer reaction with IP compared to E.

在本研究中,我们探讨了茂金属催化剂在乙烯/异戊二烯(E/IP)共聚过程中的动态性质,重点是各种反应参数的影响。挑战:为什么烯烃催化剂在温度较高时活性和分子量(Mw)较低,而在二烯含量较高时活性较低?首先,我们研究了使用 1.25 μmole 茂金属在高温下催化剂活性和分子量降低的现象。值得注意的是,活性位点在 30 °C 至 40 °C 之间大幅增加,达到 89% 的峰值。令人惊讶的是,温度进一步升高会导致活性位点明显减少。在 30 °C 时,活性位点主要通过 3,4 连接插入 IP,没有检测到顺式-1,4 或反式-1,4 连接,这表明在此温度下缺乏立体选择性。在 40-50°C 时,顺式/反式-1,4 连接和活性位点接近较高水平。这意味着链转移反应的减少,使催化活性位点更有利于顺式/反式-1,4 连接。其次,我们观察到 IP 浓度对 E/IP 共聚物、活性中心的显著影响,当 IP 量为 0.116-0.48 摩尔/升时,活性表现稳定,当 IP 量为 0.96 摩尔/升时,活性开始下降,表明超过了失活的临界值。增加 IP 浓度不仅会降低活性和活性位点,而且也无法重新激活休眠的聚乙烯位点。随着 IP 浓度的升高,共聚物的 Mw 和活性中心逐渐减少,这表明与 E 相比,IP 的链转移反应更快。
{"title":"Copolymerization of ethylene and isoprene initiated by metallocene catalyst","authors":"Amjad Ali ,&nbsp;Muhammad Nadeem ,&nbsp;Ahmad Naveed ,&nbsp;Jamile Mohammadi Moradian ,&nbsp;Syed Najeeb-Uz-Zaman Haider ,&nbsp;Shahid Khan ,&nbsp;Adnan Murad Bhayo ,&nbsp;Jianwei Lu ,&nbsp;Rai Nauman Ali ,&nbsp;Naushad Ahmad ,&nbsp;Fan Zhiqiang ,&nbsp;Li Guo","doi":"10.1016/j.arabjc.2024.105989","DOIUrl":"10.1016/j.arabjc.2024.105989","url":null,"abstract":"<div><p>In this study, we explore the dynamic nature of metallocene catalysts during ethylene/isoprene E/IP) copolymerization, with a focus on the influence of various reaction parameters. Challenges, why do olefinic catalysts show lower activity and molecular weight (Mw) at higher temperatures and low activity with higher diene content? Firstly, we investigate the observed phenomena of decreased catalyst activity and Mw at elevated temperatures using 1.25 μmole of the metallocene. Notably, a substantial increase in active sites from 30 °C to 40 °C, reaching a peak of 89 %. Surprisingly, further temperature increments lead to a noticeable decline in active sites. At 30 °C, the active site primarily engages in the insertion of IP through 3,4 connections, with no detectable <em>cis</em>-1,4 or <em>trans</em>-1,4 connections, which suggests a lack of stereoselectivity at this temperature. At 40–50°C, <em>cis</em>/<em>trans</em>-1,4 connections and active sites are approaching a higher level. This implies a reduction in chain transfer reactions, making catalytic active sites more favorable to <em>cis</em>/<em>trans</em>-1,4 connections. Secondly, we observe a remarkable impact of IP concentration in the E/IP copolymers, active centers, and activity show stability when the amount of IP was 0.116–0.48 mol/L and then started to decline when the amount of IP 0.96 mol/L, indicating a threshold beyond which deactivation occurs. Increasing IP concentration not only reduces activity and active sites but also fails to reactivate dormant polyethylene sites. The Mw and active centers of copolymers progressively decrease with elevated IP concentration, suggesting a faster chain transfer reaction with IP compared to E.</p></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105989"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1878535224003915/pdfft?md5=2c1c09873f8b5dc5cb05b8e8838db543&pid=1-s2.0-S1878535224003915-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238659","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine learning approaches in designing anti-HIV nitroimidazoles: 2D/3D QSAR, kNN-MFA, docking, dynamics, PCA analysis and MMGBSA studies 设计抗艾滋病毒硝基咪唑的机器学习方法:二维/三维 QSAR、kNN-MFA、对接、动力学、PCA 分析和 MMGBSA 研究
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-25 DOI: 10.1016/j.arabjc.2024.105995
Momin Ziyaul-Haque , Rashid Ayub , Mohd Usman Mohd Siddique , Amit Gangwal , Azim Ansari , Mudassar Shahid , Yogeeta O. Agrawal , Tasneem Khan
In this study, newly synthesized 20 nitroimidazole derivatives were subjected to 2D and 3D Quantitative Structure-Activity Relationship (QSAR) study to investigate their anti-HIV activity against both ROD and IIIB strains. Later, proposed hypothesis was virtually proved by further in-silico studies. In statistically significant 2D-QSAR models r2 values for IIIB strains 0.9241 and for ROD strains 0.9412 with corresponding q2 values of 0.7706 and 0.8299, were obtained, respectively. Different models were constructed using three different kNN-MFA 3D QSAR approaches such as SW-FB, SA score, and GA. By using the generated hypothesis, newer analogues of nitroimidazole derivatives was designed and molecular modelling studies were conducted to prove the hypothesis. The three molecules were displayed the good docking scores compared to the reference molecule. The stabilities of docked complexes were analyzed by MD simulations and MMGB/SA calculations. These results offer insightful design guidance for novel anti-HIV compounds synthesis and suggest interesting directions for future pharmaceutical research.
本研究对新合成的 20 种硝基咪唑衍生物进行了二维和三维定量结构-活性关系(QSAR)研究,以考察它们对 ROD 和 IIIB 菌株的抗艾滋病毒活性。随后,进一步的室内研究实际上证明了提出的假设。在具有统计学意义的二维 QSAR 模型中,IIIB 菌株的 r2 值为 0.9241,ROD 菌株的 r2 值为 0.9412,相应的 q2 值分别为 0.7706 和 0.8299。使用 SW-FB、SA score 和 GA 等三种不同的 kNN-MFA 3D QSAR 方法构建了不同的模型。利用生成的假说,设计了硝基咪唑衍生物的新类似物,并进行了分子建模研究以证明假说。与参考分子相比,这三种分子的对接得分都很高。通过 MD 模拟和 MMGB/SA 计算分析了对接复合物的稳定性。这些结果为新型抗艾滋病毒化合物的合成提供了具有洞察力的设计指导,并为未来的药物研究提出了有趣的方向。
{"title":"Machine learning approaches in designing anti-HIV nitroimidazoles: 2D/3D QSAR, kNN-MFA, docking, dynamics, PCA analysis and MMGBSA studies","authors":"Momin Ziyaul-Haque ,&nbsp;Rashid Ayub ,&nbsp;Mohd Usman Mohd Siddique ,&nbsp;Amit Gangwal ,&nbsp;Azim Ansari ,&nbsp;Mudassar Shahid ,&nbsp;Yogeeta O. Agrawal ,&nbsp;Tasneem Khan","doi":"10.1016/j.arabjc.2024.105995","DOIUrl":"10.1016/j.arabjc.2024.105995","url":null,"abstract":"<div><div>In this study, newly synthesized 20 nitroimidazole derivatives were subjected to 2D and 3D Quantitative Structure-Activity Relationship (QSAR) study to investigate their anti-HIV activity against both ROD and IIIB strains. Later, proposed hypothesis was virtually proved by further <em>in-silico</em> studies. In statistically significant 2D-QSAR models r<sup>2</sup> values for IIIB strains 0.9241 and for ROD strains 0.9412 with corresponding q<sup>2</sup> values of 0.7706 and 0.8299, were obtained, respectively. Different models were constructed using three different kNN-MFA 3D QSAR approaches such as SW-FB, SA score, and GA. By using the generated hypothesis, newer analogues of nitroimidazole derivatives was designed and molecular modelling studies were conducted to prove the hypothesis. The three molecules were displayed the good docking scores compared to the reference molecule. The stabilities of docked complexes were analyzed by MD simulations and MMGB/SA calculations. These results offer insightful design guidance for novel anti-HIV compounds synthesis and suggest interesting directions for future pharmaceutical research.</div></div>","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105995"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bioinformatical and experimental validation on EFNA5 biomarker for pancreatic cancer 胰腺癌 EFNA5 生物标志物的生物信息学和实验验证
IF 5.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 Epub Date: 2024-09-13 DOI: 10.1016/j.arabjc.2024.105990
Ze Hua , Rongshuang Zhao , Wenbo Guan , Siya Liu , Jurui Ge , Yiran Zhang , Suliman Khan , Zhenjie Pan , Jian Wang
<div><div>Pancreatic cancer is one of the most aggressive malignancies in the digestive system, characterized by vague early symptoms and rapid disease progression. Currently, treatment options for pancreatic cancer are limited, with unsatisfactory outcomes and poor prognosis, as the overall 5-year survival rate is less than 10%. Therefore, it is crucial to identify new biomarkers for pancreatic cancer.</div><div>We analyzed the differential expression of EFNA5 at the mRNA level using data from the TCGA, GTEX, and GEO databases, followed by validation of EFNA5 protein expression differences through immunohistochemistry. Kaplan-Meier survival analysis and Cox regression analysis were used to explore the prognostic value of EFNA5. KEGG, GO enrichment analyses, and GSEA were employed to predict the biological functions of EFNA5. Bioinformatics algorithms were utilized to analyze the impact of EFNA5 on drug sensitivity, immune cell infiltration, and tumor mutational burden. Finally, we conducted cell phenotype experiments to investigate the effects of EFNA5 on the proliferation, migration, and invasion of pancreatic cancer cells. Bioinformatics data showed that the mRNA level of EFNA5 was higher in pancreatic cancer tissues compared to normal tissues. Immunohistochemistry experiments confirmed that the protein expression level of EFNA5 was significantly higher in pancreatic cancer tissues (n = 19) than in adjacent normal tissues (n = 19). Survival analysis indicated that the overall survival (OS) and progression-free survival (PFS) were worse in the high EFNA5 expression group compared to the low expression group. Univariate and multivariate Cox regression analyses demonstrated that EFNA5 is a risk factor affecting the prognosis of pancreatic cancer patients. KEGG pathway enrichment analysis revealed that differentially expressed genes (DEGs) between high and low EFNA5 expression groups were primarily enriched in pathways such as PI3K/Akt, axon guidance, and focal adhesion. GO enrichment analysis showed that DEGs were mainly associated with functions like epidermis development, cell adhesion, and intercellular junctions. Immune cell infiltration analysis found that EFNA5 expression was correlated with the infiltration levels of various immune cells. The tumor mutational burden was higher in the high EFNA5 expression group compared to the low expression group. Drug sensitivity analysis indicated that the high EFNA5 expression group had lower sensitivity to several commonly used chemotherapy drugs for pancreatic cancer. Cellular experiments demonstrated that knocking down EFNA5 inhibited the proliferation, invasion, and migration of pancreatic cancer cells. EFNA5 is overexpressed in pancreatic cancer tissues, and its high expression is associated with poor prognosis in pancreatic cancer patients. Downregulation of EFNA5 reduces the proliferation, migration, and invasion capabilities of the pancreatic cancer cell line BxPC-3. EFNA5 is closely related to
胰腺癌是消化系统中最具侵袭性的恶性肿瘤之一,其特点是早期症状模糊,病情发展迅速。目前,胰腺癌的治疗方案有限,疗效不理想,预后差,5 年总生存率不到 10%。我们利用 TCGA、GTEX 和 GEO 数据库的数据分析了 EFNA5 在 mRNA 水平上的差异表达,然后通过免疫组化验证了 EFNA5 蛋白表达的差异。Kaplan-Meier生存分析和Cox回归分析用于探讨EFNA5的预后价值。利用KEGG、GO富集分析和GSEA来预测EFNA5的生物学功能。利用生物信息学算法分析了 EFNA5 对药物敏感性、免疫细胞浸润和肿瘤突变负荷的影响。最后,我们进行了细胞表型实验,研究 EFNA5 对胰腺癌细胞增殖、迁移和侵袭的影响。生物信息学数据显示,与正常组织相比,胰腺癌组织中 EFNA5 的 mRNA 水平较高。免疫组化实验证实,胰腺癌组织(n = 19)中 EFNA5 蛋白表达水平明显高于邻近的正常组织(n = 19)。生存分析表明,与低表达组相比,EFNA5高表达组的总生存期(OS)和无进展生存期(PFS)更差。单变量和多变量Cox回归分析表明,EFNA5是影响胰腺癌患者预后的一个危险因素。KEGG通路富集分析显示,EFNA5高表达组和低表达组之间的差异表达基因(DEGs)主要富集在PI3K/Akt、轴突导向和病灶粘附等通路中。GO富集分析表明,DEGs主要与表皮发育、细胞粘附和细胞间连接等功能有关。免疫细胞浸润分析发现,EFNA5的表达与各种免疫细胞的浸润水平相关。与低表达组相比,高 EFNA5 表达组的肿瘤突变负荷更高。药物敏感性分析表明,EFNA5高表达组对几种常用的胰腺癌化疗药物的敏感性较低。细胞实验表明,敲除 EFNA5 可抑制胰腺癌细胞的增殖、侵袭和迁移。EFNA5 在胰腺癌组织中过表达,它的高表达与胰腺癌患者的不良预后有关。下调 EFNA5 可降低胰腺癌细胞系 BxPC-3 的增殖、迁移和侵袭能力。EFNA5 与胰腺癌的发生、发展、预后、免疫浸润和药物敏感性密切相关。我们的研究表明 EFNA5 是一种潜在的生物标记物和治疗靶点。
{"title":"Bioinformatical and experimental validation on EFNA5 biomarker for pancreatic cancer","authors":"Ze Hua ,&nbsp;Rongshuang Zhao ,&nbsp;Wenbo Guan ,&nbsp;Siya Liu ,&nbsp;Jurui Ge ,&nbsp;Yiran Zhang ,&nbsp;Suliman Khan ,&nbsp;Zhenjie Pan ,&nbsp;Jian Wang","doi":"10.1016/j.arabjc.2024.105990","DOIUrl":"10.1016/j.arabjc.2024.105990","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Pancreatic cancer is one of the most aggressive malignancies in the digestive system, characterized by vague early symptoms and rapid disease progression. Currently, treatment options for pancreatic cancer are limited, with unsatisfactory outcomes and poor prognosis, as the overall 5-year survival rate is less than 10%. Therefore, it is crucial to identify new biomarkers for pancreatic cancer.&lt;/div&gt;&lt;div&gt;We analyzed the differential expression of EFNA5 at the mRNA level using data from the TCGA, GTEX, and GEO databases, followed by validation of EFNA5 protein expression differences through immunohistochemistry. Kaplan-Meier survival analysis and Cox regression analysis were used to explore the prognostic value of EFNA5. KEGG, GO enrichment analyses, and GSEA were employed to predict the biological functions of EFNA5. Bioinformatics algorithms were utilized to analyze the impact of EFNA5 on drug sensitivity, immune cell infiltration, and tumor mutational burden. Finally, we conducted cell phenotype experiments to investigate the effects of EFNA5 on the proliferation, migration, and invasion of pancreatic cancer cells. Bioinformatics data showed that the mRNA level of EFNA5 was higher in pancreatic cancer tissues compared to normal tissues. Immunohistochemistry experiments confirmed that the protein expression level of EFNA5 was significantly higher in pancreatic cancer tissues (n = 19) than in adjacent normal tissues (n = 19). Survival analysis indicated that the overall survival (OS) and progression-free survival (PFS) were worse in the high EFNA5 expression group compared to the low expression group. Univariate and multivariate Cox regression analyses demonstrated that EFNA5 is a risk factor affecting the prognosis of pancreatic cancer patients. KEGG pathway enrichment analysis revealed that differentially expressed genes (DEGs) between high and low EFNA5 expression groups were primarily enriched in pathways such as PI3K/Akt, axon guidance, and focal adhesion. GO enrichment analysis showed that DEGs were mainly associated with functions like epidermis development, cell adhesion, and intercellular junctions. Immune cell infiltration analysis found that EFNA5 expression was correlated with the infiltration levels of various immune cells. The tumor mutational burden was higher in the high EFNA5 expression group compared to the low expression group. Drug sensitivity analysis indicated that the high EFNA5 expression group had lower sensitivity to several commonly used chemotherapy drugs for pancreatic cancer. Cellular experiments demonstrated that knocking down EFNA5 inhibited the proliferation, invasion, and migration of pancreatic cancer cells. EFNA5 is overexpressed in pancreatic cancer tissues, and its high expression is associated with poor prognosis in pancreatic cancer patients. Downregulation of EFNA5 reduces the proliferation, migration, and invasion capabilities of the pancreatic cancer cell line BxPC-3. EFNA5 is closely related to","PeriodicalId":249,"journal":{"name":"Arabian Journal of Chemistry","volume":"17 11","pages":"Article 105990"},"PeriodicalIF":5.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142359676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Arabian Journal of Chemistry
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1