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Synthesis of new binary trimethoxyphenylfuran pyrimidinones as proficient and sustainable corrosion inhibitors for carbon steel in acidic medium: experimental, surface morphology analysis, and theoretical studies 合成新型二元三甲氧基苯基呋喃嘧啶酮作为酸性介质中碳钢的高效、可持续缓蚀剂:实验、表面形貌分析和理论研究
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-20 DOI: 10.1186/s13065-024-01280-6
Hajar A. Ali, Ahmed. A. El-Hossiany, Ashraf S. Abousalem, Mohamed A. Ismail, Abd El-Aziz S. Fouda, Eslam A. Ghaith

In this study, synthesis and assessment of the corrosion inhibition of four new binary heterocyclic pyrimidinones on CS in 1.0 M hydrochloric acid solutions at various temperatures (30–50 °C) were investigated. The synthesized molecules were designed and synthesized through Suzuki coupling reaction, the products were identified as 5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione (HM-1221), 2-thioxo-5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)dihydropyrimidine-4,6(1H,5H)-dione (HM-1222), 1,3-diethyl-2-thioxo-5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)dihydropyrimidine-4,6(1H,5H)-dione (HM-1223) and 1,3-dimethyl-5-((5-(3,4,5-trimethoxyphenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione (HM-1224). The experiments include weight loss measurements (WL), electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP). From the measurements, it can be shown that the inhibition efficiency (η) of these organic derivatives increases with increasing the doses of inhibitors. The highest η recorded from EIS technique were 89.3%, 90.0%, 92.9% and 89.7% at a concentration of 11 × 10−6 M and 298 K for HM-1221, HM-1222, HM-1223, and HM-1224, respectively. The adsorption of the considered derivatives fit to the Langmuir adsorption isotherm. Since the ΔGoads values were found to be between − 20.1 and − 26.1 kJ mol−1, the analyzed isotherm plots demonstrated that the adsorption process for these derivatives on CS surface is a mixed-type inhibitors. Scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), atomic force microscope (AFM) and Fourier- transform infrared spectroscopy (FTIR) were utilized to study the surface morphology, whereby, quantum chemical analysis can support the mechanism of inhibition. DFT data and experimental findings were found in consistent agreement.

Graphical Abstract

本研究考察了四种新的二元杂环嘧啶酮的合成,并评估了它们在不同温度(30-50 °C)的 1.0 M 盐酸溶液中对 CS 的缓蚀作用。合成的分子是通过铃木偶联反应设计和合成的,产物被鉴定为 5-((5-(3,4,5-三甲氧基苯基)呋喃-2-基)亚甲基)嘧啶-2,4,6(1H,3H,5H)-三酮 (HM-1221)、2-硫酮-5-((5-(3,4,5-三甲氧基苯基)呋喃-2-基)亚甲基)二氢嘧啶-4、6(1H,5H)-二酮 (HM-1222)、1,3-二乙基-2-硫酮-5-((5-(3,4,5-三甲氧基苯基)呋喃-2-基)亚甲基)二氢嘧啶-4,6(1H、5H)-dione (HM-1223) 和 1,3-二甲基-5-((5-(3,4,5-三甲氧基苯基)呋喃-2-基)亚甲基)嘧啶-2,4,6(1H,3H,5H)-三酮 (HM-1224)。实验包括失重测量(WL)、电化学阻抗谱(EIS)和电位极化(PDP)。测量结果表明,这些有机衍生物的抑制效率(η)随着抑制剂剂量的增加而提高。在浓度为 11 × 10-6 M 和 298 K 时,HM-1221、HM-1222、HM-1223 和 HM-1224 的 EIS 技术记录到的最高 η 分别为 89.3%、90.0%、92.9% 和 89.7%。所考虑的衍生物的吸附符合 Langmuir 吸附等温线。由于发现 ΔGoads 值介于 - 20.1 和 - 26.1 kJ mol-1 之间,分析的等温线图表明这些衍生物在 CS 表面的吸附过程属于混合型抑制剂。利用扫描电子显微镜(SEM)、能量色散 X 射线光谱(EDX)、原子力显微镜(AFM)和傅立叶变换红外光谱(FTIR)研究了这些衍生物的表面形貌,量子化学分析为抑制机理提供了支持。DFT 数据与实验结果一致。
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引用次数: 0
Novel thiazole-based cyanoacrylamide derivatives: DNA cleavage, DNA/BSA binding properties and their anticancer behaviour against colon and breast cancer cells 新型噻唑基氰基丙烯酰胺衍生物:DNA 裂解、DNA/BSA 结合特性及其对结肠癌和乳腺癌细胞的抗癌作用
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-20 DOI: 10.1186/s13065-024-01284-2
Karim Barakat, Mohamed A. Ragheb, Marwa H. Soliman, Amr M. Abdelmoniem, Ismail A. Abdelhamid

A novel series of 2-cyano-3-(pyrazol-4-yl)-N-(thiazol-2-yl)acrylamide derivatives (3af) were synthesized using Knoevenagel condensation and characterized using various spectral tools. The weak nuclease activity of compounds (3af) against pBR322 plasmid DNA was greatly enhanced by irradiation at 365 nm. Compounds 3b and 3c, incorporating thienyl and pyridyl moieties, respectively, exhibited the utmost nuclease activity in degrading pBR322 plasmid DNA through singlet oxygen and superoxide free radicals’ species. Furthermore, compounds 3b and 3c affinities towards calf thymus DNA (CT-DNA) and bovine serum albumin (BSA) were investigated using UV–Vis and fluorescence spectroscopic analysis. They revealed good binding characteristics towards CT-DNA with Kb values of 6.68 × 104 M−1 and 1.19 × 104 M−1 for 3b and 3c, respectively. In addition, compounds 3b and 3c ability to release free radicals on radiation were targeted to be used as cytotoxic compounds in vitro for colon (HCT116) and breast cancer (MDA-MB-231) cells. A significant reduction in the cell viability on illumination at 365 nm was observed, with IC50 values of 23 and 25 µM against HCT116 cells, and 30 and 9 µM against MDA-MB-231 cells for compounds 3b and 3c, respectively. In conclusion, compounds 3b and 3c exhibited remarkable DNA cleavage and cytotoxic activity on illumination at 365 nm which might be associated with free radicals’ production in addition to having a good affinity for interacting with CT-DNA and BSA.

Graphical Abstract

利用 Knoevenagel 缩合法合成了一系列新型 2-氰基-3-(吡唑-4-基)-N-(噻唑-2-基)丙烯酰胺衍生物 (3a-f),并利用各种光谱工具对其进行了表征。化合物(3a-f)对 pBR322 质粒 DNA 的弱核酸酶活性在 365 纳米波长的照射下大大增强。化合物 3b 和 3c 分别含有噻吩基和吡啶基,在通过单线态氧和超氧自由基物种降解 pBR322 质粒 DNA 时表现出最强的核酸酶活性。此外,化合物 3b 和 3c 对小牛胸腺 DNA(CT-DNA)和牛血清白蛋白(BSA)的亲和力也通过紫外可见光谱和荧光光谱分析进行了研究。结果表明,化合物 3b 和 3c 与 CT-DNA 具有良好的结合特性,其 Kb 值分别为 6.68 × 104 M-1 和 1.19 × 104 M-1。此外,化合物 3b 和 3c 还具有在辐射中释放自由基的能力,因此可用作结肠癌(HCT116)和乳腺癌(MDA-MB-231)细胞的体外细胞毒性化合物。化合物 3b 和 3c 在 365 纳米波长的照射下细胞活力明显降低,对 HCT116 细胞的 IC50 值分别为 23 µM 和 25 µM,对 MDA-MB-231 细胞的 IC50 值分别为 30 µM 和 9 µM。总之,化合物 3b 和 3c 在 365 纳米波长的光照下表现出显著的 DNA 裂解和细胞毒性活性,这可能与自由基的产生有关,此外,它们还与 CT-DNA 和 BSA 具有良好的亲和力。
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引用次数: 0
Solubility determination, mathematical modeling, and thermodynamic analysis of naproxen in binary solvent mixtures of (1-propanol/2-propanol) and ethylene glycol at different temperatures 不同温度下萘普生在(1-丙醇/2-丙醇)和乙二醇二元溶剂混合物中的溶解度测定、数学建模和热力学分析
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1186/s13065-024-01291-3
Mohammad Barzegar-Jalali, Atefeh Sheikhi-Sovari, Fleming Martinez, Behrouz Seyfinejad, Elaheh Rahimpour, Abolghasem Jouyban

This study investigates the solubility behavior of Naproxen (NAP) in binary solvent mixtures of 1-propanol (1-PrOH) and 2-propanol (2-PrOH) with ethylene glycol (EG) across a range of temperatures. The solubility of NAP was experimentally determined at five different temperatures (293.15 to 313.15 K), and the data were correlated using various thermodynamic models, including the van’t Hoff, Jouyban-Acree, modified Wilson, mixture response surface, Jouyban-Acree-van’t Hoff. The results demonstrated that NAP’s solubility increases with temperature in both solvent systems. Notably, NAP exhibited higher solubility in mixtures with 1-PrOH compared to 2-PrOH, despite the lower polarity of 2-PrOH. This unexpected trend is attributed to the distinct molecular interactions, including hydrogen bonding, influenced by the structural differences between 1-PrOH and 2-PrOH. The X-ray diffraction analysis confirmed that no polymorphic transformation occurred in NAP during dissolution, maintaining its crystalline structure. The solubility data were well-correlated by the applied models, with overall MRDs% (mean relative deviation percentage) below 6.1.

本研究探讨了萘普生(NAP)在 1-丙醇(1-PrOH)和 2-丙醇(2-PrOH)与乙二醇(EG)的二元溶剂混合物中的溶解度在一定温度范围内的表现。实验测定了 NAP 在五个不同温度(293.15 至 313.15 K)下的溶解度,并使用各种热力学模型(包括范特霍夫模型、朱伊班-阿克里模型、修正威尔逊模型、混合物响应面模型、朱伊班-阿克里-范特霍夫模型)对数据进行了关联分析。结果表明,NAP 在两种溶剂体系中的溶解度均随温度升高而增加。值得注意的是,尽管 2-PrOH 的极性较低,但与 2-PrOH 相比,NAP 在 1-PrOH 混合物中的溶解度更高。这种意想不到的趋势归因于 1-PrOH 和 2-PrOH 结构差异所产生的不同分子相互作用(包括氢键)。X 射线衍射分析证实,NAP 在溶解过程中没有发生多晶型转变,保持了结晶结构。溶解度数据与应用模型的相关性良好,总体 MRDs%(平均相对偏差百分比)低于 6.1。
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引用次数: 0
Bridging one health and sustainable analysis: enrofloxacin quantification amid combined therapy and its active metabolite in various matrices using green RP-HPLC 连接健康与可持续分析:利用绿色 RP-HPLC 对恩诺沙星及其活性代谢物在各种基质中的联合治疗进行定量分析
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1186/s13065-024-01283-3
Heba M. Mohamed, Mona T. Ragab

Antibiotics play a crucial role in the treatment of infectious diseases in both humans and animals. However, their extensive utilization has caused significant potential harm to both wildlife and humans. Enrofloxacin (ENR) is a common veterinary antibiotic, which is not approved for human use due to associated toxicities. It is often combined with other antibiotics to expand the antibacterial range. It is crucial to monitor and measure the levels of ENR medication in various matrices. RP-HPLC is highly effective for analyzing antibiotics due to its sensitivity, specificity, and ability to handle complex samples. By adopting eco-friendly solvents, decreasing solvent consumption, and limiting waste we developed a method for determination and quantification of ENR, amoxicillin (AMX), and ENR active metabolite in different matrices. The method utilized a reversed stationary phase and a mobile phase composed of phosphate buffer pH 3.0: ethanol (90:10 v/v) pumped at 1.0 mL/min and UV detection at 254.0 nm. Moreover, a comprehensive assessment of the environmental friendliness of the established method was conducted using various tools including the Green Certificate Classification (GCC) and Analytical Greenness AGREE and RGB12. The method was validated for its accuracy and precision in quantifying ENR, demonstrating its potential for the effective monitoring of ENR and contributing to public health protection.

Graphical Abstract

抗生素在治疗人类和动物的传染性疾病方面发挥着至关重要的作用。然而,抗生素的广泛使用对野生动物和人类都造成了巨大的潜在危害。恩诺沙星(ENR)是一种常见的兽用抗生素,由于其相关毒性而未被批准用于人类。它通常与其他抗生素合用,以扩大抗菌范围。监测和测量 ENR 药物在各种基质中的含量至关重要。RP-HPLC 具有灵敏性、特异性和处理复杂样品的能力,因此在分析抗生素方面非常有效。通过采用环保溶剂、减少溶剂消耗和限制废弃物,我们开发了一种测定和定量不同基质中 ENR、阿莫西林(AMX)和 ENR 活性代谢物的方法。该方法采用反相固定相和磷酸盐缓冲液(pH 3.0):乙醇(90:10 v/v)组成的流动相,流速为 1.0 mL/min,紫外检测波长为 254.0 nm。此外,还利用绿色证书分类(GCC)、分析绿色度 AGREE 和 RGB12 等多种工具对所建立方法的环保性进行了全面评估。该方法在定量ENR方面的准确性和精密度得到了验证,证明了其在有效监测ENR和保护公众健康方面的潜力。
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引用次数: 0
Mutation/metal deficiency in the "electrostatic loop" enhanced aggregation process in apo/holo SOD1 variants: implications for ALS diseases apo/holo SOD1变体中 "静电环 "增强聚集过程中的突变/金属缺乏:对渐冻人症的影响
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1186/s13065-024-01289-x
Faezeh Ashkaran, Bagher Seyedalipour, Payam Baziyar, Saman Hosseinkhani

Despite the many mechanisms it has created to prevent unfolding and aggregation of proteins, many diseases are caused by abnormal folding of proteins, which are called misfolding diseases. During this process, proteins undergo structural changes and become stable, insoluble beta-sheet aggregates called amyloid fibrils. Mutations/disruptions in metal ion homeostasis in the ALS-associated metalloenzyme superoxide dismutase (SOD1) reduce conformational stability, consistent with the protein aggregation hypothesis for neurodegenerative diseases. However, the exact mechanism of involvement is not well understood. Hence, to understand the role of mutation/ metal deficiency in SOD1 misfolding and aggregation, we investigated the effects of apo/holo SOD1 variants on structural properties using biophysical/experimental techniques. The MD results support the idea that the mutation/metal deficiency can lead to a change in conformation. The increased content of β-sheet structures in apo/holo SOD1 variants can be attributed to the aggregation tendency, which was confirmed by FTIR spectroscopy and dictionary of secondary structure in proteins (DSSP) results. Thermodynamic studies of GdnHCl showed that metal deficiency/mutation/intramolecular S–S reduction together are required to initiate misfolding/aggregation of SOD1. The results showed that apo/holo SOD1 variants under destabilizing conditions induced amyloid aggregates at physiological pH, which were detected by ThT/ANS fluorescence, as well as further confirmation of amyloid/amorphous species by TEM. This study confirms that mutations in the electrostatic loop of SOD1 lead to structural abnormalities, including changes in hydrophobicity, reduced disulfide bonds, and an increased propensity for protein denaturation. This process facilitates the formation of amyloid/amorphous aggregates ALS-associated.

尽管人类创造了许多机制来防止蛋白质的折叠和聚集,但许多疾病都是由蛋白质的异常折叠引起的,这就是所谓的折叠错误疾病。在这一过程中,蛋白质会发生结构变化,变成稳定、不溶的β-片状聚集体,称为淀粉样纤维。ALS 相关金属酶超氧化物歧化酶(SOD1)中金属离子平衡的突变/破坏会降低构象稳定性,这与神经退行性疾病的蛋白质聚集假说一致。然而,其确切的参与机制尚不十分清楚。因此,为了了解突变/金属缺乏在 SOD1 错误折叠和聚集中的作用,我们使用生物物理/实验技术研究了 apo/holo SOD1 变体对结构特性的影响。MD 结果支持了突变/金属缺乏可导致构象改变的观点。apo/holo SOD1变体中β片状结构含量的增加可归因于其聚集倾向,这已被傅立叶红外光谱和蛋白质二级结构字典(DSSP)结果所证实。对 GdnHCl 的热力学研究表明,金属缺失/突变/分子内 S-S 还原共同作用才能引发 SOD1 的错误折叠/聚集。结果表明,在不稳定条件下,apo/holo SOD1变体在生理pH值下诱导淀粉样聚集体,这些聚集体可通过ThT/ANS荧光检测到,并可通过TEM进一步确认淀粉样/非晶态物种。这项研究证实,SOD1 静电环突变会导致结构异常,包括疏水性改变、二硫键减少以及蛋白质变性倾向增加。这一过程促进了淀粉样蛋白/无定形聚集体的形成。
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引用次数: 0
Eco-friendly electrochemical assay of oxytetracycline and flunixin in their veterinary injections and spiked milk samples 以生态友好型电化学方法测定兽用注射剂和加标牛奶样品中的土霉素和氟尼辛
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1186/s13065-024-01282-4
Yossra A. Trabik, Miriam F. Ayad, Amr M. Mahmoud, Hind A. Abdullatif, Adel M. Michael

Two solid-contact electrochemical sensors were developed for detection of each of oxytetracycline HCl (OXY), and the co-formulated non-steroidal anti-inflammatory drug flunixin meglumine (FLU) in veterinary formulations and animal-derived food products. The designed sensors were based on a glassy carbon electrode as the substrate material and high molecular weight polyvinyl chloride (PVC) polymeric ion-sensing membranes doped with multiwalled carbon nanotubes (MWCNTs) to improve the potential stability and minimize signal drift. For determination of OXY, the sensing membrane was modified with potassium tetrakis (4-chlorophenyl) borate (K-TCPB), which was employed as a cation exchanger, and 2-hydroxypropyl-β-cyclodextrin (HP-ßCD), which was used as an ionophore. A linear response within a concentration range of 1 × 10− 6-1 × 10− 2 M with a slope of 59.47 mV/decade over a pH range of 1–5 was recorded. For the first time, two potentiometric electrodes were developed for determination of FLU, where the sensing membrane was modified with tetra dodecyl ammonium chloride (TDDAC) as an anion exchanger. A linear response within a concentration range of 1 × 10− 5-1 × 10− 2 M and a slope of -58.21 mV/decade over a pH range of 6–11 was observed. The suggested sensors were utilized for the selective determination of each drug in pure powder form, in veterinary formulations, and in spiked milk samples, with mean recoveries ranging from 98.50 to 102.10, and without any observed interference. The results acquired by the proposed sensors were statistically analyzed and compared with those acquired by the official methods, and the results showed no significant difference.

Graphical Abstract

本研究开发了两种固体接触电化学传感器,分别用于检测兽药制剂和动物源食品中的盐酸土霉素(OXY)和非甾体抗炎药氟尼辛葡甲胺(FLU)。所设计的传感器以玻璃碳电极为基底材料,并在高分子量聚氯乙烯(PVC)聚合物离子传感膜上掺入多壁碳纳米管(MWCNTs),以提高电位稳定性并减少信号漂移。在测定 OXY 时,使用四(4-氯苯基)硼酸钾(K-TCPB)和 2-羟丙基-β-环糊精(HP-ßCD)对传感膜进行了改性,前者用作阳离子交换剂,后者用作离子载体。在 1 × 10- 6-1 × 10- 2 M 的浓度范围内记录到了线性响应,在 pH 值为 1-5 的范围内,斜率为 59.47 mV/decade。首次开发了两种用于测定 FLU 的电位电极,其中传感膜使用四十二烷基氯化铵(TDDAC)作为阴离子交换剂。在 1 × 10- 5-1 × 10- 2 M 的浓度范围内,观察到线性响应,在 pH 值为 6-11 的范围内,斜率为 -58.21 mV/decade。利用所建议的传感器选择性地测定了纯粉末、兽药制剂和加标牛奶样品中的每种药物,平均回收率为 98.50 至 102.10,且未观察到任何干扰。对拟议传感器获得的结果进行了统计分析,并与官方方法获得的结果进行了比较,结果显示两者没有显著差异。
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引用次数: 0
Enhanced functionalization of superparamagnetic Fe3O4 nanoparticles for advanced drug enrichment and separation applications 增强超顺磁性 Fe3O4 纳米粒子的功能,实现先进的药物富集和分离应用
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1186/s13065-024-01258-4
Hao Shen, Xiaoye Wang, Fei Tian, Miaomiao Li, Keliang Xie, Xinlong Ma

Background

superparamagnetic ferroferric oxide (Fe3O4) nanoparticles can be extensively functionalized for applications in drug enrichment and separation. Their high magnetic responsiveness and controllable surface modification enable rapid drug enrichment and separation under external magnetic fields. This study aimed to enhance the application potential of superparamagnetic Fe3O4 nanoparticles in the field of drug enrichment and separation by functionalizing these nanoparticles to improve their biocompatibility and targeting capabilities.

Methods

superparamagnetic Fe3O4 nanoparticles functionalized with dopamine were synthesized using benzyl alcohol as the solvent and iron acetylacetonate as the precursor. The dopamine-functionalized superparamagnetic iron oxide nanoparticles were used to analyze protein enrichment and separation. Characterization of the nanoparticles was conducted, including analysis of particle size distribution, Zeta potential, and fluorescence spectra using a fluorescence spectrophotometer.

Results

the Fe3O4 nanoparticles maintained high magnetism from the original material and exhibited uniform particle size distribution and stable Zeta potential. The saturation magnetization of dopamine-functionalized superparamagnetic Fe3O4 nanoparticles showed no significant difference compared to before coating, indicating minimal influence of dopamine on the internal magnetic core of the nanoparticles. The Fe3O4 nanoparticles demonstrated good biocompatibility and stability.

Conclusion

functionalization of superparamagnetic Fe3O4 nanoparticles significantly enhances their efficiency in drug enrichment and separation processes, suggesting broad applications in the pharmaceutical industry.

背景超顺磁性氧化铁(Fe3O4)纳米粒子可广泛功能化,应用于药物富集和分离。超顺磁性氧化铁(Fe3O4)纳米粒子具有高磁响应性和可控的表面修饰,可在外加磁场下快速富集和分离药物。本研究旨在通过对超顺磁性 Fe3O4 纳米粒子进行功能化,提高其生物相容性和靶向能力,从而增强其在药物富集和分离领域的应用潜力。多巴胺功能化的超顺磁性氧化铁纳米粒子被用于分析蛋白质的富集和分离。对纳米颗粒进行了表征,包括粒度分布、Zeta 电位和使用荧光分光光度计的荧光光谱分析。结果表明,Fe3O4 纳米颗粒保持了原始材料的高磁性,表现出均匀的粒度分布和稳定的 Zeta 电位。多巴胺功能化的超顺磁性 Fe3O4 纳米粒子的饱和磁化率与包覆前相比没有显著差异,表明多巴胺对纳米粒子内部磁芯的影响极小。结论超顺磁性 Fe3O4 纳米粒子的功能化大大提高了其在药物富集和分离过程中的效率,有望在制药行业得到广泛应用。
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引用次数: 0
Quantification of morphine in exhaled breath condensate using a double network polymeric hybrid hydrogel functionalized with AuNPs 用 AuNPs 功能化的双网络聚合物杂化水凝胶定量检测呼出气体冷凝物中的吗啡含量
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1186/s13065-024-01299-9
Zahra Karimzadeh, Abolghasem Jouyban, Maryam Khoubnasabjafari, Vahid Jouyban-Gharamaleki, Elaheh Rahimpour

Background

Morphine serves as a foundation for creating other opioid derivatives, such as hydro/oxymorphine and heroin, which possess enhanced pain-relieving properties but are also prone to addiction and abuse. In cases of morphine overdose, it not only affects multiple immune functions but can also cause severe health complications. Given these concerns and the widespread use of morphine, it is crucial to develop efficient, uncomplicated, and precise methods for accurately detecting morphine in various biological and pharmaceutical samples.

Results

In this investigation, a novel gold nanoparticle (AuNPs)-based double network hydrogel (DNH) nanoprobe has been fabricated for sensitive quantification of morphine in exhaled breath condensate samples. For that, gelatin/agarose DNH was fabricated through a one-step heating-cooling method in the presence of AuNPs, providing not only chemical stability but also prevent the AuNPs aggregation during synthesis process. In this method, the absorbance intensity of the nanoprobe gradually decreased with increasing morphine concentration due to the interaction morphine with AuNPs surface plasmon. The aggregation of AuNPs by addition of morphine was verified by UV-Vis spectrophotometry. The sensor displayed high sensitivity with detection limit of 0.006 µg.mL-1 in the linear range from 0.01 to 1.0 µg.mL-1. A reliable performance was attained for the spectrophotometric method for determination of morphine in the real samples.

吗啡是制造其他阿片类衍生物(如氢/氧吗啡和海洛因)的基础,这些衍生物具有更强的止痛特性,但也容易成瘾和滥用。在吗啡过量的情况下,它不仅会影响多种免疫功能,还会引起严重的健康并发症。鉴于这些问题和吗啡的广泛使用,开发高效、简便、精确的方法来准确检测各种生物和药物样本中的吗啡至关重要。本研究制作了一种新型的基于金纳米粒子(AuNPs)的双网络水凝胶(DNH)纳米探针,用于对呼出的呼气冷凝物样品中的吗啡进行灵敏定量。明胶/琼脂糖 DNH 是在 AuNPs 存在下通过一步加热-冷却方法制成的,不仅具有化学稳定性,还能防止 AuNPs 在合成过程中聚集。在这种方法中,由于吗啡与 AuNPs 表面等离子体的相互作用,纳米探针的吸光度随着吗啡浓度的增加而逐渐降低。紫外可见分光光度法验证了加入吗啡后 AuNPs 的聚集情况。该传感器灵敏度高,在 0.01 至 1.0 µg.mL-1 的线性范围内,检测限为 0.006 µg.mL-1。分光光度法测定实际样品中吗啡的性能可靠。本文报告了一种基于双网络聚合物杂化水凝胶的新型先进光学支架,用于吗啡的测定。这是首次报道使用这种复合材料测定呼出气体冷凝物样品中的阿片类物质。
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引用次数: 0
Inhibition of DRP-1 mitochondrial mitophagy and fission by novel α-aminophosphonates bearing pyridine: synthesis, biological evaluations, and computer-aided design 含吡啶的新型α-氨基膦酸盐对 DRP-1 线粒体有丝分裂和分裂的抑制作用:合成、生物学评价和计算机辅助设计
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1186/s13065-024-01268-2
Hend A. Hekal, Maha M. Salem, Hayam A. Abd El Salam

Heterocyclic compounds play a crucial role in the drug discovery process and development due to their significant presence and importance. Here, we report a comprehensive analysis of α-aminophosphonates containing pyridine (3ag), prepared according to a clear-cut, uncomplicated procedure. The phosphonates are thoroughly characterized using various methods, such as elemental analysis, mass spectrometry, proton and carbon NMR, and FT-IR. The molecular docking interactions between the phosphonate and DRP-1 target protein observed that compound 3d had the top-ranked binding energy towards DRP-1 with a value equal to − 9.54 kcal/mol and this theoretically proves its inhibitory efficacy against DRP-1 arbitrated mitochondrial fission. Besides, the anticancer characteristics of compound 3d showed the best IC50 against HepG-2, MCF-7, and Caco-2 which confirmed our results towards suppressing DRP-1 protein (in-silico), and it elucidated no cytotoxic effects against human normal cell line (WI-38). Further, its pharmacokinetics were observed theoretically using ADMET. Moreover,compound 3d investigated the most potent antimicrobial ability against two pathological fungal strains, A. flavus and C. albicans, and four bacterial strains, E. coli, B. subtillis, S. aureus, and P. aregeunosa. Additionally, compound 3d clarified a powerful antioxidant scavenging activity against DPPH and ABTS free radicals (in-vitro). Furthermore, Density functional theory (DFT) was used to study the molecular structures of the synthesized compounds 3ag, utilizing 6–311++G(d,p) as the basis set and to learn more about the molecules’ reactive sites, the energies of the molecular electrostatic potential (MEP), the lowest unoccupied molecular orbital (LUMO), and the highest occupied molecular orbital (HOMO) were observed. Theoretically, FT-IR and Nuclear magnetic resonance (NMR) measurements are calculated for every compound under investigation to show how theory and experiment relate. It was found that there was an excellent agreement between the theoretical and experimental data. Conclusively, all novel synthesized phosphonates could be used as pharmaceutical agents against pathogenic microbial strains and as anticancer candidates by inhibiting DRP-1-mediated mitochondrial mitophagy.

由于杂环化合物的存在和重要性,它们在药物发现和开发过程中发挥着至关重要的作用。在此,我们报告了对含有吡啶的α-氨基膦酸盐(3a-g)的全面分析,这些膦酸盐的制备过程简单明了。我们采用元素分析、质谱分析、质子和碳核磁共振以及傅立叶变换红外光谱等多种方法对这些膦酸盐进行了全面的表征。通过膦酸盐与 DRP-1 目标蛋白的分子对接相互作用,发现化合物 3d 与 DRP-1 的结合能最高,为 - 9.54 kcal/mol,这从理论上证明了其对 DRP-1 仲裁线粒体裂变的抑制作用。此外,化合物 3d 的抗癌特性显示,它对 HepG-2、MCF-7 和 Caco-2 的 IC50 值最佳,这证实了我们在抑制 DRP-1 蛋白质方面的研究结果,同时它对人类正常细胞株(WI-38)没有细胞毒性作用。此外,还利用 ADMET 理论观察了它的药代动力学。此外,化合物 3d 对两种病原真菌菌株(黄曲霉和白僵菌)以及四种细菌菌株(大肠杆菌、枯草杆菌、金黄色葡萄球菌和鹅膏菌)的抗菌能力最强。此外,化合物 3d 对 DPPH 和 ABTS 自由基具有强大的抗氧化清除活性(体外)。此外,为了进一步了解分子的反应位点,还利用密度泛函理论(DFT)研究了合成化合物 3a-g 的分子结构,并以 6-311++G(d,p) 作为基集,观察了分子静电势(MEP)、最低未占据分子轨道(LUMO)和最高占据分子轨道(HOMO)的能量。对研究的每个化合物都进行了傅立叶变换红外光谱(FT-IR)和核磁共振(NMR)的理论计算,以显示理论与实验之间的关系。结果发现,理论数据和实验数据非常吻合。最后,所有合成的新型膦酸盐都可用作抗病原微生物菌株的药物,并可通过抑制 DRP-1 介导的线粒体有丝分裂而用作抗癌候选药物。
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引用次数: 0
Design and development of metal-organic framework-based nanocomposite hydrogels for quantification of deferiprone in exhaled breath condensate 设计和开发基于金属有机框架的纳米复合水凝胶,用于定量检测呼出气体冷凝物中的去铁酮含量
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-18 DOI: 10.1186/s13065-024-01294-0
Reza Moharami, Zahra Karimzadeh, Jafar Soleymani, Vahid Jouyban-Gharamaleki, Maryam Khoubnasabjafari, Elaheh Rahimpour, Abolghasem Jouyban

In this study, a novel fluorescence nanoprobe based on Materials of Institute Lavoisier (MIL-101) metal-organic frameworks embedding into the agarose hydrogel is fabricated using a hydrothermal technique. It uses for sensitive quantification of deferiprone in exhaled breath condensate (EBC) samples. The morphology and characterization of MIL-101/agarose nanocomposite hydrogel is studied by transmission electron microscopy, dynamic light scattering instrument, powder X-ray diffraction analysis, and Fourier transform infrared spectroscopy. The probe shows a reasonable fluorescence intensity quenching in the presence of deferiprone due to the interactions between iron centers in MIL-101 (Fe) and deferiprone, which likely form non-fluorescent complexes. The proposed nanoprobe demonstrates a linear calibration curve from 0.005 to 1.5 µg mL− 1 with a detection limit of 0.003 µg mL− 1. The intra- and inter-day precision of the reported method are 0.3% and 0.4% (n = 5, deferiprone concentration = 1.0 µg mL− 1), respectively. This method demonstrates high sensitivity and specificity towards deferiprone in the EBC samples and also presents a sensing platform with simplicity, convenience, fast implementation, and cost-effective in medical monitoring.

本研究采用水热技术,在琼脂糖水凝胶中嵌入拉瓦锡研究所材料(MIL-101)金属有机框架,从而制造出一种新型荧光纳米探针。它可用于灵敏地定量检测呼出气体冷凝物(EBC)样品中的去铁酮。透射电子显微镜、动态光散射仪、粉末 X 射线衍射分析和傅立叶变换红外光谱分析了 MIL-101/ 琼脂糖纳米复合水凝胶的形态和表征。由于 MIL-101 中的铁中心(Fe)与去铁酮(deferiprone)之间存在相互作用,可能形成非荧光复合物,因此探针在去铁酮存在下显示出合理的荧光强度淬灭。拟议的纳米探针显示出从 0.005 到 1.5 µg mL- 1 的线性校准曲线,检测限为 0.003 µg mL-1。该方法的日内和日间精密度分别为 0.3% 和 0.4%(n = 5,去铁酮浓度 = 1.0 µg mL-1)。该方法对 EBC 样品中的去铁酮具有很高的灵敏度和特异性,同时还提供了一个简单、方便、快速、经济的医疗监测传感平台。
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引用次数: 0
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