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Synthesis of a novel 7-chloroquinoline-sulphocoumarin hybrid: Characterization, ADME profiling and elucidation of its antiproliferative and anti-EMT potential 一种新型7-氯喹啉-硫香豆素杂合物的合成:表征、ADME分析及其抗增殖和抗emt潜能的阐明
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-12-01 DOI: 10.1016/j.jics.2024.101470
Garima Chand , Deepa Kholia , Amrita Kumari , Ankita H. Tripathi , Santosh K. Upadhyay , Penny Joshi
In the present study, the annulation of 4,7-dichloroquinoline and sulphocoumarin led to the efficient synthesis of a novel hybrid molecule. Both 4,7-dichloroquinoline and sulphocoumarin are significant due to their distinct pharmacological properties. Quinoline derivatives, such as 4,7-dichloroquinoline, are well-known for their broad spectrum of biological activities, including antimalarial, antibacterial, and anticancer properties. Sulphocoumarin compounds, on the other hand, have been recognised for their enzyme inhibition and antioxidant activities, which contribute to their therapeutic potential. By combining these two pharmacophores, we aimed to harness and enhance their individual therapeutic effects. The synthesized compound 8 was characterised by FT-IR, NMR (1H and 13C), and mass spectrometry. Additionally, the physicochemical properties of the compound were evaluated through in silico pharmacokinetic analysis. The compound showed notable antiproliferative potential against MCF-7 human breast cancer cells (IC50 = 27.53 ± 0.02 μg/mL). Besides, it reduced MCF-7 cell motility in a concentration-dependent manner. Furthermore, the effect of the hybrid compound on the epithelial-mesenchymal transition (EMT) was evaluated by its ability to modulate MCF-7 cell motility, as well as the expression of major mesenchymal marker genes, such as Vim, Zeb1, Snail, Slug, and TGF-β. The dual action of our synthesized hybrid compound 8 as an anti-proliferative and anti-EMT agent suggests its further characterization in the in vivo models and elucidation of any synergistic activity in combination with established anti-cancer agents.
在本研究中,4,7-二氯喹啉和硫香豆素的环化导致了一种新的杂化分子的高效合成。4,7-二氯喹啉和硫香豆素因其独特的药理特性而具有重要意义。喹啉衍生物,如4,7-二氯喹啉,因其广泛的生物活性而闻名,包括抗疟疾、抗菌和抗癌特性。另一方面,硫香豆素化合物因其酶抑制和抗氧化活性而被认可,这有助于其治疗潜力。通过结合这两种药效团,我们的目标是利用和增强它们的个体治疗效果。合成的化合物8通过FT-IR、NMR (1H和13C)和质谱进行了表征。此外,通过计算机药代动力学分析对化合物的理化性质进行了评价。该化合物对MCF-7人乳腺癌细胞具有明显的抑制增殖作用(IC50 = 27.53±0.02 μg/mL)。此外,它还以浓度依赖性的方式降低MCF-7细胞的运动性。此外,通过调节MCF-7细胞运动,以及主要间充质标记基因Vim、Zeb1、Snail、Slug和TGF-β的表达,评估杂交化合物对上皮-间充质转化(EMT)的影响。我们合成的混合化合物8作为抗增殖和抗emt药物的双重作用表明其在体内模型中的进一步表征以及与已建立的抗癌药物联合的任何协同活性的阐明。
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引用次数: 0
Preparation, characterization, and study of radiation shielding performance of YBa2Cu3Oy/WO3 ceramics exposed to different gamma rays doses 不同γ射线剂量下YBa2Cu3Oy/WO3陶瓷的制备、表征及辐射屏蔽性能研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-12-01 DOI: 10.1016/j.jics.2024.101479
Y. Slimani , M.H.A. Mhareb , M. Kh Hamad , I. Alrammah , A. Thakur
The need for shielding materials amplified gradually due to the usage of ionizing radiation in our lives. The current work studied the impact of different doses of gamma rays on the radiation shielding, optical, and structural properties of the YBCO/WO3 sample. The lattice parameters showed a slight variation when YBCO/WO3 products were exposed to different doses of gamma rays. The density slightly decreased from 6.377 for 0 kGy to 6.369 g/cm3 for 50 kGy. The variation in radiation shielding properties was assessed before and after irradiation based on linear attenuation coefficient (LAC). A slight variation was noted in LAC, so the other parameters were calculated for the non-irradiated sample. According to the results, it might be said that YBCO/WO3 product showed a high stability against gamma-rays’ doses, which can be nominated for exploitation in radiation shielding fields.
由于生活中电离辐射的使用,对屏蔽材料的需求逐渐增加。本工作研究了不同剂量伽马射线对YBCO/WO3样品的辐射屏蔽、光学和结构性能的影响。在不同剂量的伽马射线照射下,YBCO/WO3产物的晶格参数有轻微的变化。密度从0 kGy时的6.377 g/cm3略微下降到50 kGy时的6.369 g/cm3。基于线性衰减系数(LAC)评价辐照前后辐射屏蔽性能的变化。在LAC中注意到轻微的变化,因此计算了未辐照样品的其他参数。结果表明,YBCO/WO3产物对γ射线剂量具有较高的稳定性,可用于辐射屏蔽领域的开发。
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引用次数: 0
Study on indole CB2 ligands based on 3D-QSAR, molecular docking and molecular dynamics simulation 基于三维-QSAR、分子对接和分子动力学模拟的吲哚 CB2 配体研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-22 DOI: 10.1016/j.jics.2024.101478
Jiaojiao Li , Jiacheng Shen , Xinxin Li , Zheng Qin , Zheng Jiang , Shengxin Sun , Zhengfu Li
Cannabinoid receptor type 2 (CB2) is a very promising therapeutic target for a variety of potential indications, such as cancer, inflammation, immune regulation and so on. However, no CB2-targeting drug has been approved to date. Therefore, it would be beneficial to explore new CB2 ligands. A 3D-QSAR study for CB2 receptor ligands were developed based on CoMFA and CoMSIA models, using 21 CB2 agonists previously reported by our laboratory. The results indicate that both CoMFA (N = 4, q2 = 0.645, r2 = 0.984) and CoMSIA (N = 6, q2 = 0.516, r2 = 0.970) have good predictive ability and stability. Contour maps of the CoMFA and CoMSIA models provide the relationship between steric effects, electrostatic effects, etc. and enhanced CB2 ligand activity. This information was used to design 1240 structurally novel compounds. The activity prediction, pharmacophore screening, molecular docking and ADME/T prediction of the designed molecules were performed in turn, and the final compound AL18 was hit. AL18 was evaluated for stability studies by molecular dynamics simulation studies. AL18 showed better stability than reference standards (GW405833, compound 2) in studied parameters such as RMSD, RMSF, Rg, etc. The binding free energy based on MM/PBSA of AL18 is −35.191 kcal mol−1, indicating strong binding interactions. AL18 can be explored as a lead compound for early research, which has not yet been experimentally explored. This study also provides a strong theoretical foundation for the subsequent design and development of indole CB2 ligands.
大麻素受体 2 型(CB2)是一个非常有前景的治疗靶点,可用于癌症、炎症、免疫调节等多种潜在适应症。然而,迄今为止还没有一种 CB2 靶向药物获得批准。因此,探索新的 CB2 配体将是有益的。基于 CoMFA 和 CoMSIA 模型,利用本实验室之前报道的 21 种 CB2 激动剂,对 CB2 受体配体进行了 3D-QSAR 研究。结果表明,CoMFA(N = 4,q2 = 0.645,r2 = 0.984)和 CoMSIA(N = 6,q2 = 0.516,r2 = 0.970)都具有良好的预测能力和稳定性。CoMFA 和 CoMSIA 模型的等高线图提供了立体效应、静电效应等与增强的 CB2 配体活性之间的关系。利用这些信息设计出了 1240 个结构新颖的化合物。对所设计的分子依次进行了活性预测、药源筛选、分子对接和 ADME/T 预测,最终确定了 AL18。通过分子动力学模拟研究对 AL18 进行了稳定性评估。在 RMSD、RMSF、Rg 等研究参数方面,AL18 比参考标准(GW405833、化合物 2)表现出更好的稳定性。根据 MM/PBSA 计算,AL18 的结合自由能为 -35.191 kcal mol-1,表明其具有很强的结合相互作用。AL18 可作为尚未进行实验探索的先导化合物进行早期研究。这项研究还为吲哚 CB2 配体的后续设计和开发提供了坚实的理论基础。
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引用次数: 0
Investigating the Linum usitatisimum mucilage synergistic amalgamation of metal oxide electrodes for super-capacitive applications 研究用于超电容应用的亚麻粘液与金属氧化物电极的协同混合物
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-20 DOI: 10.1016/j.jics.2024.101477
Uruwah I. Courage , Nawal Alghamdi , Imosobomeh L. Ikhioya , Faith U. Ochai-Ejeh , Samson O. Aisida , Assumpta C. Nwanya , Paulinus E. Ugwoke , Fabian I. Ezema
The study's focus is on developing and evaluating Linum usitatissimum mucilage-based nanoparticles integrated into the metal oxide electrode for super-capacitive applications. The energy bandgap of the electrode is L.U-2.741 eV, FeO4-2.177 eV, CoO4-2.082 eV, and FeCo2O4-1.586 eV. The calculated crystallite sizes for the materials are Fe3O4-L.U (11.77 nm), Co3O4-L.U (18.01) and FeCo2O4-L.U (16.67). The micrograph of the material shows a cluster-like structure formed by the agglomeration of linum usitatisimum. The absorption peak was prominent at 219 nm and to gradually decrease at about 317 nm. If the absorbance decreases with wavelength. The potential windows (−0.4 to 0.3 V for L.U, Fe3O4-L.U, and Co3O4-L.U, and −0.6 to 0.1 V for FeCoO3) displayed prominent peaks in electrode reduction/oxidation, showing strong pseudo-capacitive performance. The estimated specific capacitances for L.U are 6.74, 3.18, 1.82 and 1.16 F/g. For Fe3O4-L.U the specific capacitances are 16.9, 11.1, 7.11 and 3.75 F/g while for that of Co3O4-L.U are 21.7, 12.2, 7.68 and 3.98 F/g. The estimated specific capacitances for FeCo2O4-L.U are 10.2, 6.46, 3.95 and 2.00 F/g. The GCD plot of Linum Usitatissimum and FeCoO3-L.U shows coulombic efficiency of 92 % and 97 %, respectively, showing their suitability for supercapacitor applications.
该研究的重点是开发和评估集成到金属氧化物电极中的亚麻粘液基纳米粒子,以实现超电容应用。电极的能带隙分别为 L.U-2.741 eV、FeO4-2.177 eV、CoO4-2.082 eV 和 FeCo2O4-1.586 eV。计算得出的材料晶粒大小分别为 Fe3O4-L.U (11.77 nm)、Co3O4-L.U (18.01) 和 FeCo2O4-L.U (16.67)。该材料的显微照片显示了由亚麻聚集形成的团簇状结构。吸收峰在 219 纳米波长处显著,在约 317 纳米波长处逐渐降低。如果吸光度随波长降低。电位窗口(L.U、Fe3O4-L.U 和 Co3O4-L.U 为 -0.4 至 0.3 V,FeCoO3 为 -0.6 至 0.1 V)显示出突出的电极还原/氧化峰,显示出很强的伪电容性能。L.U 的估计比电容分别为 6.74、3.18、1.82 和 1.16 F/g。Fe3O4-L.U 的比电容分别为 16.9、11.1、7.11 和 3.75 F/g,而 Co3O4-L.U 的比电容分别为 21.7、12.2、7.68 和 3.98 F/g。FeCo2O4-L.U 的估计比电容分别为 10.2、6.46、3.95 和 2.00 F/g。Linum Usitatissimum 和 FeCoO3-L.U 的 GCD 图显示库仑效率分别为 92 % 和 97 %,表明它们适合用于超级电容器。
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引用次数: 0
Synthesis of metallic surfactants from Jatropha oil and study of it's molecular structure and antimicrobial activity on plant pathogen Xanthomonas campestris 从麻风树油中合成金属表面活性剂并研究其分子结构和对植物病原体野油菜黄单胞菌的抗菌活性
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-20 DOI: 10.1016/j.jics.2024.101472
Juzer Ali Rangwala, Dr Geetha Sarasan
Jatropha Oil is non edible and it has several medicinal properties,on saponification with concentrated alkali like NaOH and KOH, valuable water soluble surfactants can be derived which serves for cleansing purpose. In present study chemical constituents present in Jatropha oil taken as raw material has been characterized by GC-MS (FAME) method. Physico-chemical properties such as Saponification value, Iodine value, Free Fatty acid value etc. were determined as per standard titrimetric methods which ascertains the purity of oil. Sodium, Potassium surfactant of Jatropha oil has been synthesized by reacting Jatropha oil with alkaline lye in aqueous medium. Transition metal (Copper and Nickel) based surfactants were derived by metathesis with sodium soap and molecular structure of the synthesized surfactant was determined by FTIR method. The antimicrobial activity of all surfactants was studied on plant pathogen Xanthomonas campestris. These surfactants exhibit prominent antimicrobial activity in the range of 5000 ppm–10000 ppm. Water soluble Jatropha surfactants are biodegradable in nature and hence they could prove to be an effective alternate to other conventional antibacterial agents that persist in the environment and cause the problem of bio-accumulation.
麻疯树油不可食用,但它具有多种药用特性,用 NaOH 和 KOH 等浓碱皂化后,可提取出宝贵的水溶性表面活性剂,用于清洁目的。本研究采用 GC-MS(FAME)方法对麻风树油原料中的化学成分进行了表征。皂化值、碘值、游离脂肪酸值等理化性质按照标准滴定法进行测定,以确定油的纯度。麻疯树油的钠和钾表面活性剂是通过麻疯树油与碱性碱液在水介质中反应合成的。基于过渡金属(铜和镍)的表面活性剂是通过与钠皂的复分解反应得到的,合成表面活性剂的分子结构是通过傅立叶变换红外光谱法确定的。研究了所有表面活性剂对植物病原体野油菜黄单胞菌的抗菌活性。这些表面活性剂在 5000 ppm-10000 ppm 的范围内表现出显著的抗菌活性。水溶性麻疯树表面活性剂具有可生物降解的特性,因此可以证明它们是其他传统抗菌剂的有效替代品,因为其他传统抗菌剂会在环境中持续存在,并造成生物累积问题。
{"title":"Synthesis of metallic surfactants from Jatropha oil and study of it's molecular structure and antimicrobial activity on plant pathogen Xanthomonas campestris","authors":"Juzer Ali Rangwala,&nbsp;Dr Geetha Sarasan","doi":"10.1016/j.jics.2024.101472","DOIUrl":"10.1016/j.jics.2024.101472","url":null,"abstract":"<div><div>Jatropha Oil is non edible and it has several medicinal properties,on saponification with concentrated alkali like NaOH and KOH, valuable water soluble surfactants can be derived which serves for cleansing purpose. In present study chemical constituents present in Jatropha oil taken as raw material has been characterized by GC-MS (FAME) method. Physico-chemical properties such as Saponification value, Iodine value, Free Fatty acid value etc. were determined as per standard titrimetric methods which ascertains the purity of oil. Sodium, Potassium surfactant of Jatropha oil has been synthesized by reacting Jatropha oil with alkaline lye in aqueous medium. Transition metal (Copper and Nickel) based surfactants were derived by metathesis with sodium soap and molecular structure of the synthesized surfactant was determined by FTIR method. The antimicrobial activity of all surfactants was studied on plant pathogen <em>Xanthomonas campestris.</em> These surfactants exhibit prominent antimicrobial activity in the range of 5000 ppm–10000 ppm. Water soluble Jatropha surfactants are biodegradable in nature and hence they could prove to be an effective alternate to other conventional antibacterial agents that persist in the environment and cause the problem of bio-accumulation.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 12","pages":"Article 101472"},"PeriodicalIF":3.2,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142700021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A potent moiety of (E)-5-(4-(5-chlorothiophene-2-carbonyl) piperazin-1-yl)-N'-(substituted methylene) benzofuran-2-carbohydrazide: Molecular docking, synthesis and antimicrobial evaluation (E)-5-(4-(5-氯噻吩-2-羰基)哌嗪-1-基)-N'-(取代亚甲基)苯并呋喃-2-甲酰肼的强效分子:分子对接、合成和抗菌评价
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-17 DOI: 10.1016/j.jics.2024.101474
Hirenkumar Lad , Karan Joshi , Divyesh Joshi , Mayank Patel , Nomeshvar Yadav
In this paper, we report new hybrid molecules of (E)-5-(4-(5-chlorothiophene-2-carbonyl) piperazin-1-yl)-N'-(substituted methylene) benzofuran-2-carbohydrazide (10a-10r) as an anti-microbial agent. The synthesized compounds have been characterized by FT-IR, Mass, 1H and 13C NMR spectroscopic techniques and were evaluated on gram-positive (S. aureus and S. pyogenes), gram-negative (E. coli and P. aeruginosa) bacterial strain and fungal (C. albicans and A. Niger) strains by the broth dilution method. The compounds exhibited significant antibacterial and antifungal activities, out of which compounds 10b and 10o, having MIC 62.5 μg/mL, showed the best activity against gram-positive bacterial strain S. aureus. Furthermore, compounds 10e, 10j, and 10m, having MIC 62.5 μg/mL, showed the best activity against the gram-negative bacterial strain E. coli. In contrast, compounds 10g and 10n, having MIC 62.5 μg/mL, showed the best activity against gram-negative bacterial strain P. aeruginosa. Out of the series, compounds 10h and 10l have been found to possess better inhibitory activity with MIC 250 μg/mL, compared to standard drug Griseofulvin (MIC 500 μg/mL) against anti-fungal strain C. albicans. Additionally, the compounds were docked in DNA gyrase enzyme of gram-positive and gram-negative bacteria and also C. albicans fungal. Compounds 10h and 10l were docked with the CYP51 of C. albicans (PDB: 5V5Z), revealing that the benzyl ring of the carbohydrazide Schiff base formed a potent π-π stacking interaction with the Hem601 complex. Additionally, the carbonyl part of the amide functional group connecting the piperazine and thiophene rings was found to interact with His377 through a hydrogen bond, which is considered a significant interaction. The compounds are also checked for their drug-likeness property using Lipinski rule. On the basis of these findings, we can conclude that (E)-5-(4-(5-chlorothiophene-2-carbonyl) piperazin-1-yl)-N'-(substituted methylene) benzofuran-2-carbohydrazide is a potent antimicrobial agent against a variety of bacterial and fungal species.
本文报告了作为抗微生物剂的 (E)-5-(4-(5-氯噻吩-2-羰基)哌嗪-1-基)-N'-(取代亚甲基)苯并呋喃-2-甲酰肼(10a-10r)新杂交分子。合成的化合物通过傅立叶变换红外光谱、质谱、1H 和 13C NMR 光谱技术进行了表征,并通过肉汤稀释法对革兰氏阳性(金黄色葡萄球菌和化脓性葡萄球菌)、革兰氏阴性(大肠杆菌和绿脓杆菌)细菌菌株和真菌(白癣菌和尼日尔癣菌)菌株进行了评估。这些化合物具有明显的抗菌和抗真菌活性,其中化合物 10b 和 10o 的 MIC 值为 62.5 μg/mL,对革兰氏阳性细菌金黄色葡萄球菌的活性最好。此外,MIC 值为 62.5 μg/mL 的化合物 10e、10j 和 10m 对革兰氏阴性菌株大肠杆菌的活性最佳。相比之下,MIC 为 62.5 μg/mL 的化合物 10g 和 10n 对革兰氏阴性细菌铜绿假单胞菌的活性最佳。在这一系列化合物中,化合物 10h 和 10l 与标准药物 Griseofulvin(MIC 500 μg/mL)相比,对抗真菌菌株白僵菌具有更好的抑制活性,MIC 250 μg/mL。此外,这些化合物还与革兰氏阳性菌、革兰氏阴性菌和白僵菌的 DNA 回旋酶进行了对接。化合物 10h 和 10l 与白僵菌的 CYP51(PDB:5V5Z)进行了对接,发现羧酰肼席夫碱的苄基环与 Hem601 复合物形成了有效的 π-π 堆积相互作用。此外,还发现连接哌嗪环和噻吩环的酰胺官能团的羰基部分与 His377 通过氢键相互作用,这被认为是一种重要的相互作用。我们还利用利宾斯基规则检测了这些化合物的药物相似性。根据这些发现,我们可以得出结论:(E)-5-(4-(5-氯噻吩-2-羰基)哌嗪-1-基)-N'-(取代亚甲基)苯并呋喃-2-甲酰肼是一种针对多种细菌和真菌的强效抗菌剂。
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引用次数: 0
Development of epoxy/flyash composites containing halloysite nanotubes: Mechanical, morphological, and thermal degradation kinetics 开发含有埃洛石纳米管的环氧树脂/萤石复合材料:机械、形态和热降解动力学
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-16 DOI: 10.1016/j.jics.2024.101476
Abrar Ahamad , Pradeep Kumar , Brajesh Kumar
This research article investigates the development of a composite material by the inclusion of halloysite nanotubes (HNTs) into an epoxy/flyash matrix using a solution blending technique. The HNTs were added at different loadings and were effectively dispersed throughout the epoxy/flyash matrix. The thermal properties and degradation kinetics of the epoxy/flyash composites were studied with a thermogravimetric analyzer (TGA) at different heating speeds (10, 15, 20, and 25 °C/min). TGA measurements showed a considerable improvement in the thermal stability of the composites. Incorporating 3 phr of HNTs into epoxy/flyash composites increased thermal stability by 13 °C, 16 °C, and 18 °C, with weight losses of 5 %, 10 %, and 50 %, respectively, as compared to composites without HNTs. The thermal degradation activation energy (E) was calculated using the model-free Kissinger Akahir-Sunose (KAS) and Flynn-Wall-Ozawa (FWO), and it was revealed that epoxy/flyash composites containing 3 phr HNTs have the highest E, 77.52 and 79.89 kJ/mol, respectively. The SEM micrographs of 3 phr HNTs show uniform dispersion of HNTs onto epoxy/flyash composites, resulting in a tensile strength increase from 37.2 MPa to 43.6 MPa and modulus increase from 1238.4 MPa to 1463.6 MPa. The obtained results show that the addition of flyash and nanofiller (HNTs) to the epoxy matrix greatly increases the mechanical and thermal properties.
这篇研究文章采用溶液混合技术,通过在环氧树脂/萤石基体中加入埃洛石纳米管(HNT),研究了一种复合材料的开发。HNT 以不同的负载量加入,并有效地分散在环氧树脂/萤石基质中。使用热重分析仪(TGA)以不同的加热速度(10、15、20 和 25 °C/分钟)研究了环氧树脂/萤石复合材料的热性能和降解动力学。TGA 测量结果表明,复合材料的热稳定性大大提高。与不含 HNTs 的复合材料相比,在环氧树脂/萤石复合材料中加入 3 phr 的 HNTs 可使热稳定性分别提高 13 ℃、16 ℃ 和 18 ℃,重量损失分别为 5%、10% 和 50%。使用无模型的 Kissinger Akahir-Sunose (KAS) 和 Flynn-Wall-Ozawa (FWO) 计算了热降解活化能(E),结果表明,含有 3 phr HNTs 的环氧树脂/萤石复合材料的 E 最高,分别为 77.52 和 79.89 kJ/mol。3 phr HNTs 的扫描电镜显微照片显示,HNTs 均匀地分散在环氧树脂/萤石复合材料上,使拉伸强度从 37.2 兆帕增加到 43.6 兆帕,模量从 1238.4 兆帕增加到 1463.6 兆帕。结果表明,在环氧基体中添加粉煤灰和纳米填料(HNTs)可大大提高其机械性能和热性能。
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引用次数: 0
Room-temperature CO2 conversion to carbon using liquid metal alloy catalysts without external energy input 利用液态金属合金催化剂在室温下将二氧化碳转化为碳,无需外部能量输入
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-15 DOI: 10.1016/j.jics.2024.101467
Mahesh Kumar Gagrai
Conversion of CO2 to carbon using a catalyst typically requires significant energy input such as heat, pressure, or electricity. This is due to its strong bonds and the energy needed to initiate the reaction. The energy requirement for CO2 conversion may also lead to carbon emissions if sources are fossil-based. There is less exploration at low temperatures and without an external energy CO2 conversion to solid carbon. Here, we show a liquid metal alloy (In0.2Ga0.8) used as a catalyst for converting CO2 to carbon at room temperature without external energy. The carbon formed was characterized, and the calculated free energy of the reduction reaction was −530 kJ mol−1.The catalyst coated over a ceramic surface observed similar phenomena of CO2 conversion to carbon at room temperature. The conversion was five times higher at catalyst-coated ceramic membranes than at bulk catalysts. The CO2 conversion efficiency was 60 % at the catalytic membrane for continuous flow of CO2 at room temperature. EDX and XPS studies confirmed the formation of carbon at the catalyst surface. Our study may open the topic of membrane-based catalysis of CO2 for practical carbon conversion at lower operating costs at the industrial scale to achieve net-zero emissions.
使用催化剂将二氧化碳转化为碳通常需要大量的能量输入,如热量、压力或电力。这是因为二氧化碳的键很强,启动反应需要能量。如果使用化石燃料,二氧化碳转化所需的能量还可能导致碳排放。在低温和没有外部能量的情况下,二氧化碳转化为固态碳的探索较少。在此,我们展示了一种液态金属合金(In0.2Ga0.8)作为催化剂,可在室温下将二氧化碳转化为碳,而无需外部能量。对形成的碳进行了表征,计算得出的还原反应自由能为 -530 kJ mol-1。在陶瓷表面涂覆的催化剂在室温下也观察到了类似的二氧化碳转化为碳的现象。催化剂涂层陶瓷膜的转化率是块状催化剂的五倍。在室温下二氧化碳连续流动时,催化膜的二氧化碳转化效率为 60%。EDX 和 XPS 研究证实了催化剂表面碳的形成。我们的研究可能会开启膜催化二氧化碳的话题,在工业规模上以较低的运营成本实现实际的碳转化,从而实现净零排放。
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引用次数: 0
Optimizing therapeutics: A novel mutual prodrug of ketoprofen and Chlorzoxazone for enhanced efficacy and safety 优化疗法:提高疗效和安全性的酮洛芬和氯唑沙宗新型互为原药
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-14 DOI: 10.1016/j.jics.2024.101471
Ketaki S. Salve , Neela M. Bhatia , Sameer J. Nadaf
The development of mutual prodrugs signifies a pivotal advancement in the optimization of therapeutic profiles for established pharmaceuticals. This study explores the synthesis and evaluation of an innovative mutual prodrug combining the nonsteroidal anti-inflammatory drug (NSAID) Ketoprofen and the skeletal muscle relaxant Chlorzoxazone. Designed to alleviate gastric irritation inherent to NSAIDs while capitalizing on the synergistic benefits of both agents, the synthesized mutual prodrug was characterized and confirmed through extensive physicochemical and spectroscopic studies. Solubility and partition coefficient analyses indicated heightened lipophilicity, enhancing the prodrug's suitability for oral administration compared to its parent drugs. Additionally, protein binding studies revealed a low binding affinity, suggesting improved bioavailability. Subsequent in vitro hydrolysis studies assessed the prodrug's stability across various pH levels (1.2, 3, 5 and 7.4) simulated gastric and intestinal fluids, plasma and rat liver homogenate, with quantitative evaluation performed by high-performance liquid chromatography. The prodrug remained stable and unhydrolyzed in the stomach after absorption, but underwent rapid cleavage by esterase's in blood and rat liver homogenate, releasing the active parent drugs. Our investigation underscores the transformative potential of mutual prodrug design in optimizing the efficacy and safety profile of combining NSAIDs with muscle relaxants. This approach offers a novel therapeutic strategy that enhances patient outcomes while minimizing adverse effects, paving the way for innovative treatments in managing musculoskeletal conditions and improving overall quality of life.
互利原药的开发标志着现有药物在优化治疗方案方面取得了关键性进展。本研究探讨了非甾体抗炎药(NSAID)酮洛芬和骨骼肌松弛剂氯唑沙宗的创新互效原药的合成和评估。为了减轻非甾体抗炎药固有的胃刺激症状,同时利用这两种药物的协同作用,我们对合成的互利原药进行了表征,并通过大量的理化和光谱研究加以确认。溶解度和分配系数分析表明,与母药相比,原药具有更高的亲脂性,更适合口服给药。此外,蛋白质结合研究显示,原药的结合亲和力较低,表明生物利用度有所提高。随后的体外水解研究评估了原药在不同 pH 值(1.2、3、5 和 7.4)的模拟胃液、肠液、血浆和大鼠肝匀浆中的稳定性,并通过高效液相色谱法进行了定量评估。原药吸收后在胃中保持稳定且未水解,但在血液和大鼠肝匀浆中会被酯酶迅速裂解,释放出活性母药。我们的研究强调了互利原药设计在优化非甾体抗炎药与肌肉松弛剂联合用药的疗效和安全性方面的变革潜力。这种方法提供了一种新颖的治疗策略,在提高患者疗效的同时将不良反应降至最低,为治疗肌肉骨骼疾病和提高整体生活质量的创新疗法铺平了道路。
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引用次数: 0
Investigation on the structure formation, morphology, electronic and magnetic properties of BaFe12O19 nanopowders synthesized by utilizing sol-gel technique using L-sorbose as a fuel agent 以 L-山梨糖为燃料剂,利用溶胶-凝胶技术合成 BaFe12O19 纳米粉体的结构形成、形貌、电子和磁性能研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-14 DOI: 10.1016/j.jics.2024.101475
A. Maria Therese , S. Jesurani , Kanagesan Samikannu , K. Chellemmal , M. Easwari , A. Prakasam
Hexagonal barium ferrite (BaFe12O19) is a highly magnetic material due to its high resistivity, large permeability and low loss behaviour. It was mainly focused on applications in the electric, magnetic and telecom industries because of their good dielectric properties at microwave frequencies. The brown colored nanoparticles (NPs) of BaFe12O19 were carried out by the sol-gel approach using L-sorbose as a fuel synthesized from the ethylene glycol and oxalic acids. The synthesized nanopowders were characterized by thermal, X-ray diffraction (XRD), scanning electron microscopy (SEM), FT-IR, photoluminescence (PL), ultraviolet visible (UV–Vis), energy dispersive spectroscopy (EDS), cyclic voltammetry (CV) and vibrating sample magnetometer (VSM) techniques. XRD peak indicates the formation of good quality nanocrystalline hexagonal BaFe12O19 phase of the synthesized sample. The FT-IR spectra exhibited the significant vibrational frequencies of BaFe12O19 NPs were detected at 448, 578 and 768 cm−1 for 800 °C, which suggests the formation of a hexagonal phase. The SEM images of BaFe12O19 powders at 800 °C indicated the micro-sized flakes shape with crystallite size ranging from 40 to 65 nm. The EDS was performed to analyze the total energy distributions and elemental individual content of the prepared powders and it was also found that the content of Ba reduced as the content of Fe increased. Further, the physical properties of the synthesized NPs were determined by VSM analyzer and the high saturation magnetization (Ms = 18.41 emu/g), remanence magnetization (Mr = 10.20 emu/g) and magnetization coercive force (Hc = 5707 Oe). Overall, these results suggested the prepared nanoparticles calcined at 800 °C have the good potential for utilization in many applications such as magnetic recording, fast random access memory, electronic devices, etc.
六方钡铁氧体(BaFe12O19)具有高电阻率、大磁导率和低损耗特性,是一种高磁性材料。由于其在微波频率下具有良好的介电性能,因此主要集中应用于电气、磁性和电信行业。以乙二醇和草酸合成的 L-山梨糖为燃料,采用溶胶-凝胶法制备了棕色的 BaFe12O19 纳米粒子(NPs)。通过热、X 射线衍射(XRD)、扫描电子显微镜(SEM)、傅立叶变换红外光谱(FT-IR)、光致发光(PL)、紫外可见光(UV-Vis)、能量色散光谱(EDS)、循环伏安法(CV)和振动样品磁力计(VSM)等技术对合成的纳米粉体进行了表征。XRD 峰值表明合成样品形成了高质量的纳米晶六方 BaFe12O19 相。傅立叶变换红外光谱显示,在 800 °C 时,BaFe12O19 NPs 在 448、578 和 768 cm-1 处有明显的振动频率,这表明其形成了六方相。BaFe12O19 粉末在 800 ℃ 时的扫描电镜图像显示其呈微小片状,晶粒大小在 40 至 65 nm 之间。EDS 分析了所制备粉末的总能分布和单个元素含量,还发现随着铁含量的增加,钡的含量也在减少。此外,用 VSM 分析仪测定了合成纳米粒子的物理性质,发现其饱和磁化率(Ms = 18.41 emu/g)、剩磁磁化率(Mr = 10.20 emu/g)和磁化矫顽力(Hc = 5707 Oe)都很高。总之,这些结果表明,在 800 °C 煅烧制备的纳米粒子在磁记录、快速随机存取存储器、电子设备等许多应用领域具有良好的应用潜力。
{"title":"Investigation on the structure formation, morphology, electronic and magnetic properties of BaFe12O19 nanopowders synthesized by utilizing sol-gel technique using L-sorbose as a fuel agent","authors":"A. Maria Therese ,&nbsp;S. Jesurani ,&nbsp;Kanagesan Samikannu ,&nbsp;K. Chellemmal ,&nbsp;M. Easwari ,&nbsp;A. Prakasam","doi":"10.1016/j.jics.2024.101475","DOIUrl":"10.1016/j.jics.2024.101475","url":null,"abstract":"<div><div>Hexagonal barium ferrite (BaFe<sub>12</sub>O<sub>19</sub>) is a highly magnetic material due to its high resistivity, large permeability and low loss behaviour. It was mainly focused on applications in the electric, magnetic and telecom industries because of their good dielectric properties at microwave frequencies. The brown colored nanoparticles (NPs) of BaFe<sub>12</sub>O<sub>19</sub> were carried out by the sol-gel approach using L-sorbose as a fuel synthesized from the ethylene glycol and oxalic acids. The synthesized nanopowders were characterized by thermal, X-ray diffraction (XRD), scanning electron microscopy (SEM), FT-IR, photoluminescence (PL), ultraviolet visible (UV–Vis), energy dispersive spectroscopy (EDS), cyclic voltammetry (CV) and vibrating sample magnetometer (VSM) techniques. XRD peak indicates the formation of good quality nanocrystalline hexagonal BaFe12O19 phase of the synthesized sample. The FT-IR spectra exhibited the significant vibrational frequencies of BaFe12O19 NPs were detected at 448, 578 and 768 cm<sup>−1</sup> for 800 °C, which suggests the formation of a hexagonal phase. The SEM images of BaFe<sub>12</sub>O<sub>19</sub> powders at 800 °C indicated the micro-sized flakes shape with crystallite size ranging from 40 to 65 nm. The EDS was performed to analyze the total energy distributions and elemental individual content of the prepared powders and it was also found that the content of Ba reduced as the content of Fe increased. Further, the physical properties of the synthesized NPs were determined by VSM analyzer and the high saturation magnetization (M<sub>s</sub> = 18.41 emu/g), remanence magnetization (M<sub>r</sub> = 10.20 emu/g) and magnetization coercive force (H<sub>c</sub> = 5707 Oe). Overall, these results suggested the prepared nanoparticles calcined at 800 °C have the good potential for utilization in many applications such as magnetic recording, fast random access memory, electronic devices, etc.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"101 12","pages":"Article 101475"},"PeriodicalIF":3.2,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142700023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Journal of the Indian Chemical Society
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