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Measurement of tepotinib by UPLC‒MS/MS and its interaction with naringenin in rats 用 UPLC-MS/MS 测定大鼠体内的特博替尼及其与柚皮苷的相互作用。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-04 DOI: 10.1186/s13065-024-01293-1
Zhe Chen, Chaojie Chen, Ya-nan Liu, Xinhao Xu, Shunbin Luo

We established a method based on ultra performance liquid chromatography tandem mass spectrometry (UPLC‒MS/MS) to quantitatively measure tepotinib, which was validated as acceptable and used in the evaluation of food-drug interactions between tepotinib and naringenin in rats. We used pemigatinib as the internal standard (IS), and acetonitrile and 0.1% formic acid aqueous solution constituted the mobile phase. To extract the target analyte, acetonitrile was used for protein precipitation (PPT). For UPLC‒MS/MS, we performed liquid chromatography using a C18 column, and mass spectrometry was performed in positive multiple reaction monitoring (MRM) mode. Excellent linearity was shown in the range of 0.1–500 ng/mL, and the coefficient of correlation was > 0.99. Notably, the lower limit of quantification (LLOQ) for tepotinib was determined to be 0.1 ng/mL. The intra- and inter-day accuracy of tepotinib ranged from − 1.7 to 7.3%, while the precision was ≤ 8.4%, at three concentrations except LLOQ. The recovery of each substance was ≥ 81.2%, and the matrix effects were within 90.5-98.6%. The stabilities of all analytes under different conditions met all requirements for quantitation in plasma samples. The relevant parameters, such as LLOQ, were evaluated in accordance with the principles of the Food and Drug Administration (FDA) biological verification method. Food-drug interaction study had shown that the plasma concentration of tepotinib could be significantly increased, accompanied by a decrease in clearance rate when administered with 50 mg/kg naringenin. The results showed that naringenin could increase the plasma concentration and decrease the clearance rate of tepotinib when naringenin and tepotinib were administered at the same time.

我们建立了一种基于超高效液相色谱-串联质谱(UPLC-MS/MS)的方法来定量测定特泊替尼,该方法经验证可用于特泊替尼和柚皮苷在大鼠体内的食物-药物相互作用评价。我们使用培美加替尼作为内标(IS),流动相为乙腈和 0.1% 甲酸水溶液。提取目标分析物时,使用乙腈进行蛋白质沉淀(PPT)。对于 UPLC-MS/MS,我们使用 C18 色谱柱进行液相色谱分析,并以正离子多反应监测(MRM)模式进行质谱分析。在 0.1-500 毫微克/毫升的范围内线性关系良好,相关系数大于 0.99。值得注意的是,特泊替尼的定量下限(LLOQ)被确定为 0.1 纳克/毫升。在除 LLOQ 以外的三个浓度下,特泊替尼的日内和日间准确度为 - 1.7% 至 7.3%,精密度≤ 8.4%。各物质的回收率均≥81.2%,基质效应在90.5%-98.6%之间。所有分析物在不同条件下的稳定性均满足血浆样品定量的所有要求。LLOQ等相关参数的评估符合美国食品药品管理局(FDA)生物验证方法的原则。食物与药物相互作用研究表明,与 50 mg/kg 柚皮甙同时服用时,特泊替尼的血浆浓度会显著升高,同时清除率降低。结果表明,同时服用柚皮苷和特泊替尼时,柚皮苷可增加特泊替尼的血浆浓度并降低其清除率。
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引用次数: 0
Bioassay-guided isolation and in Silico characterization of cytotoxic compounds from Hemimycale sp. Sponge targeting A549 lung cancer cells 生物测定指导下从 Hemimycale sp.海绵中针对 A549 肺癌细胞的细胞毒性化合物的分离和硅学表征。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1186/s13065-024-01325-w
Asmaa Abo Elgoud Said, Islam M. Abdel-Rahman, Yaser A. Mostafa, Eman Zekry Attia, Mamdouh Nabil Samy, Usama Ramadan Abdelmohsen, Katsuyoshi Matsunami, Mostafa A. Fouad, Yaser G. Gouda

Bioassay-guided fractionation approach led to identification of two novel compounds; (4-(hydroxymethyl)-3-methoxy-1H-pyrazol (1) and mycalene (2), alongside with four known metabolites; octadecane (3), hexatriacontane (4), 1-heneicosanol (5) and heptatriacontanoic acid (6) from the Red Sea marine sponge Hemimycale sp. The ethyl acetate fraction showed a noticeable cytotoxic activity against the lung cancer cell line (A549) with IC50 value of 75.54 µg/ mL. Structural elucidation was achieved using a combination of 1D and 2D nuclear magnetic resonance (NMR) spectroscopy and high-resolution electrospray ionization-mass spectrometry (HR-ESI-MS). To elucidate the potential mechanism of action behind the cytotoxic effects against lung cancer, a multi-faceted approach combining in silico network pharmacology, experimental validation, and molecular docking studies were employed. Both compounds, designated as 1 and 2, demonstrated significant binding affinities to predicted target proteins, with docking scores of -4.789 and − 4.421 kcal/mol, respectively. These results lay the groundwork for further investigation into the therapeutic potential of these novel compounds from Hemimycale sp. as promising candidates for lung cancer treatment.

通过生物测定指导下的分馏方法,从红海海洋海绵 Hemimycale sp.中鉴定出了两种新型化合物:4-(羟甲基)-3-甲氧基-1H-吡唑(1)和霉菌醛(2),以及四种已知代谢物:十八烷(3)、十六烷(4)、1-heneicosanol(5)和七烷酸(6)。乙酸乙酯馏分对肺癌细胞株(A549)具有明显的细胞毒性活性,IC50 值为 75.54 µg/ mL。利用一维和二维核磁共振(NMR)光谱以及高分辨率电喷雾电离质谱(HR-ESI-MS)相结合的方法对其结构进行了阐明。为了阐明肺癌细胞毒性作用背后的潜在作用机制,研究人员采用了一种结合了硅网络药理学、实验验证和分子对接研究的多元方法。这两种化合物(分别命名为 1 和 2)与预测的靶蛋白具有显著的结合亲和力,对接得分分别为 -4.789 和 - 4.421 kcal/mol。这些结果为进一步研究这些来自血鳞藻类的新型化合物的治疗潜力奠定了基础,它们有望成为肺癌治疗的候选化合物。
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引用次数: 0
A novel stability-indicating chromatographic quantification of the antiparkinsonian drug safinamide in its pharmaceutical formulation employing HPTLC densitometry and ion-pair HPLC–DAD 利用 HPTLC 密度计和离子对 HPLC-DAD 对抗帕金森病药物沙芬那胺的药物制剂进行新型稳定性指示色谱定量。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1186/s13065-024-01315-y
Engy A. Ibrahim, Samah S. Saad, Maha A. Hegazy, Laila E. Abdel Fattah, Hoda M. Marzouk

Parkinson's disease (PD) emerges as a notable health concern among the elderly population. Safinamide mesylate (SAF) is a novel and emerging add-on therapy in PD treatment. The stability of innovative drug formulations and the development of appropriate stability-indicating methods are of great importance to modern pharmaceutical analysis. The current work has established novel comprehensive stability-indicating chromatographic approaches, HPTLC coupled with densitometric quantification and HPLC–DAD, for the selective assay of SAF in pharmaceutical formulation along with its synthetic precursor impurity; 4-hydroxy benzaldehyde (4-HBD) in presence of its stress induced degradation products. The stability of SAF was investigated under different stress conditions. It was found that SAF is likely to undergo acid, base hydrolysis, and oxidative degradation. Using mass spectrometry and infrared spectroscopy, the structures of the forced degradation products were confirmed and elucidated. The dissolution behavior of Parkimedine® Tablets was also monitored in the FDA suitable medium. Multiple assessment tools were used to evaluate the environmental sustainability of the proposed methods and the reported one. The greenness tools included Complex-GAPI and AGREE metrics. In addition, the innovative concepts of "blueness" and "whiteness" evaluation were incorporated through the newly introduced BAGI and RGB12 algorithms, respectively.

帕金森病(Parkinson's disease,PD)已成为老年人群中一个值得关注的健康问题。甲磺酸沙菲那胺(SAF)是治疗帕金森病的一种新兴附加疗法。创新药物制剂的稳定性和适当稳定性指示方法的开发对现代药物分析具有重要意义。目前的工作建立了新颖的综合性稳定性指示色谱法,即 HPTLC 结合密度定量法和 HPLC-DAD 法,用于选择性地检测药物制剂中的 SAF 及其合成前体杂质;4-羟基苯甲醛 (4-HBD) 及其应激降解产物。研究了 SAF 在不同应力条件下的稳定性。研究发现,SAF 有可能发生酸、碱水解和氧化降解。利用质谱法和红外光谱法确认并阐明了强迫降解产物的结构。此外,还在 FDA 适用介质中对 Parkimedine® 片剂的溶解行为进行了监测。使用了多种评估工具来评估建议方法和报告方法的环境可持续性。绿色工具包括 Complex-GAPI 和 AGREE 指标。此外,还通过新引入的 BAGI 和 RGB12 算法分别纳入了 "蓝度 "和 "白度 "评估的创新概念。
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引用次数: 0
Four ecofriendly spectrophotometric methods for the determination of perindopril through derivatization with sulphophtalein dyes: application to tablet analysis 通过磺酞染料衍生法测定培哚普利的四种生态友好型分光光度法:在片剂分析中的应用
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-28 DOI: 10.1186/s13065-024-01326-9
Liudmyla Halka, Tetyana Kucher, Marjan Piponski, Liubomyr Kryskiw, Nadiya Zarivna, Mariana Horyn, Nataliia Horlachuk, Khrystyna Duve, Liliya Logoyda

Nowadays, there is a need to expand the bank of spectrophotometric methods for the determination of perindopril in dosage forms for the purposes of routine pharmaceutical analysis, which would be simple, express, «green» and inexpensive. In the present work, perindopril in tablets was quantified via a direct simple, «green», and non-extracting spectrophotometric approach based on the formation of ion-pair complexes with sulphophtalein dyes. The absorbances of the colored reaction products were registered at 405 nm (bromocresol green, BCG), 397 nm (bromocresol purple, BCP, and bromothymol blue, BTB) and 598 nm (bromophenol blue, BPB). To achieve the highest intensity of absorbance, optimum conditions were established by the screening of many experimental factors such as optimal concentration and volume of dyes, and the time consumed for the reaction. Beer’s law was obeyed in the ranges of 0.44–3.96 µg/mL (BCG), 3.00–7.00 µg/mL (BCP), 4.00–12.00 µg/mL (BTB) and 0.44–3.52 µg/mL (BPB). All four methods were validated in accordance with ICH guidelines, confirming specificity and linearity, accuracy and precision, limits of detection and quantification, robustness. These validated methods provide a reliable and green approach for the quantitative analysis of perindopril in tablets, contributing to safer and more sustainable laboratory practices in pharmaceutical analysis.

如今,有必要扩大用于测定剂型中培哚普利的分光光度法库,以便进行简单、快速、"绿色 "和廉价的常规药物分析。在本研究中,采用了一种直接简单、"绿色 "和非萃取的分光光度法来定量检测片剂中的培哚普利,该方法基于离子对与磺胺染料形成的络合物。有色反应产物的吸光度在 405 纳米(溴甲酚绿,BCG)、397 纳米(溴甲酚紫,BCP 和溴百里酚蓝,BTB)和 598 纳米(溴酚蓝,BPB)处记录。为了获得最高的吸光度,通过对许多实验因素(如染料的最佳浓度和体积以及反应所消耗的时间)进行筛选,确定了最佳条件。在 0.44-3.96 µg/mL (BCG)、3.00-7.00 µg/mL (BCP)、4.00-12.00 µg/mL (BTB) 和 0.44-3.52 µg/mL (BPB)范围内,均符合比尔定律。所有四种方法都按照 ICH 指南进行了验证,确认了特异性和线性、准确性和精密度、检测限和定量限以及稳健性。这些经过验证的方法为片剂中培哚普利的定量分析提供了一种可靠的绿色方法,有助于制药分析中更安全、更可持续的实验室实践。
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引用次数: 0
Study curing of epoxy resin by Isophoronediamine/ Triethylenetetramine and reinforced with montmorillonite and effect on compressive strength 研究异佛尔酮胺/三乙烯四胺固化环氧树脂并用蒙脱石加固对抗压强度的影响。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-28 DOI: 10.1186/s13065-024-01319-8
Soliman Mehawed Abdellatif Soliman, Mohab Abdelhakim, Magdy Wadid Sabaa

Epoxy is a widely used thermosetting resin recognized for its exceptional performance in adhesives, coatings, and various other applications, attributed to its high tensile strength, stiffness, electrical performance, and chemical resistance. Epoxy-clay nanocomposites are extensively employed across diverse industries. The physical and chemical properties of these nanocomposites are influenced by the processing methods, clay modifiers, and curing agents used during their preparation. In this study, epoxy/nanoclay composites based on Diglycidyl Ether Bisphenol-A (DGEBA) will be cross-linked using Isophorone Diamine (IPD), a cycloaliphatic amine, and Triethylenetetramine (TETA), a linear aliphatic amine. The initial phase of the research will assess the impact of different types of cross-linkers, both individually and in combination at various molar ratios (such as Isophorone Diamine: Triethylenetetramine (IPA: TETA) / 25:75 and 75:25), on the compressive strength of the epoxy mortar. In the subsequent phase, the epoxy formulation with an Isophorone Diamine: Triethylenetetramine (IPD: TETA / 75:25), which demonstrates the highest compressive strength, will be selected for further investigation. This formulation will be used to evaluate the effects of different weight percentages (3%, 5%, and 7%) of organically modified montmorillonite (OMMT). The prepared epoxy composites will be characterized using a range of techniques, including Fourier Transform Infrared Spectroscopy (FT-IR), Transmission Electron Microscopy (TEM), and Scanning Electron Microscopy (SEM). The epoxy/nanoclay composite with an IPD: TETA / 75:25 and 3 wt % OMMT is expected to show the highest compressive strength, which is 94 MPa.

环氧树脂是一种广泛使用的热固性树脂,因其具有高拉伸强度、刚度、电气性能和耐化学性,在粘合剂、涂料和其他各种应用中被公认为性能卓越。环氧-粘土纳米复合材料被广泛应用于各行各业。这些纳米复合材料的物理和化学特性受到制备过程中使用的加工方法、粘土改性剂和固化剂的影响。在本研究中,将使用环脂族胺异佛尔酮二胺(IPD)和线型脂肪族胺三乙烯四胺(TETA)交联基于二缩水甘油醚双酚-A(DGEBA)的环氧树脂/纳米粘土复合材料。研究的初始阶段将评估不同类型交联剂的影响,包括单独使用和以不同摩尔比组合使用(如异佛尔酮二胺、三乙烯四胺(TETA)、异佛尔酮二胺(IPD)和三乙烯四胺(TETA)):三乙烯四胺(IPA:TETA)/ 25:75 和 75:25))对环氧砂浆抗压强度的影响。在随后的阶段,环氧配方中的异佛尔酮二胺、三乙烯四胺(IPA: TETA / 25:75 和 75:25三乙烯四胺(IPD: TETA / 75:25)的环氧配方,其抗压强度最高,将被选中进行进一步研究。该配方将用于评估不同重量百分比(3%、5% 和 7%)的有机改性蒙脱石(OMMT)的效果。制备的环氧树脂复合材料将采用一系列技术进行表征,包括傅立叶变换红外光谱(FT-IR)、透射电子显微镜(TEM)和扫描电子显微镜(SEM)。IPD: TETA / 75:25 和 3 wt % OMMT 的环氧树脂/纳米粘土复合材料预计将显示出最高的抗压强度(94 兆帕)。
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引用次数: 0
Discovery of novel NLRP3 inhibitors based on machine learning and physical methods 基于机器学习和物理方法发现新型 NLRP3 抑制剂
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-28 DOI: 10.1186/s13065-024-01323-y
Tao Jiang, Shijing Qian, Jinhong Xu, Shuihong Yu, Yang Lu, Linsheng Xu, Xiaosi Yang

The NLRP3 inflammasome plays a crucial role in inflammatory responses, particularly in alcohol-related liver disease (ALD). Given that NLRP3 has emerged as a potential therapeutic target for ALD, the development of effective inhibitors is of great importance. In this study, we trained 11 regression models, and the results showed that LightGBM, Random Forest, and XGBoost performed the best, achieving R² values of 0.774, 0.755, and 0.719, respectively. Using machine learning models and physical methods, we screened more than 11.5 million compounds from Asinex, Princeton, UkrOrgSynthesis, Chemdiv, Chembridge, Alinda, Enamine, and Lifechemicals, which led to the identification of 26 potential NLRP3 inhibitors. Furthermore, molecular dynamics simulations and MMGBSA binding energy calculations confirmed the stability of the interactions between NLRP3 and three key molecules: 19,655,631 (source Chembridge), 38,214,692 (source Chembridge), and Z1180203703 (source Enamine). Additionally, ADMET analysis revealed their favorable pharmacokinetic properties. This study provides insights and candidate molecules for discovering NLRP3 inhibitors, potentially applicable in treating related diseases.

NLRP3 炎性体在炎症反应中发挥着至关重要的作用,尤其是在酒精相关肝病(ALD)中。鉴于 NLRP3 已成为 ALD 的潜在治疗靶点,开发有效的抑制剂至关重要。在这项研究中,我们训练了 11 个回归模型,结果表明 LightGBM、随机森林和 XGBoost 表现最佳,R² 值分别为 0.774、0.755 和 0.719。利用机器学习模型和物理方法,我们筛选了来自 Asinex、Princeton、UkrOrgSynthesis、Chemdiv、Chembridge、Alinda、Enamine 和 Lifechemicals 的 1150 多万种化合物,从而鉴定出 26 种潜在的 NLRP3 抑制剂。此外,分子动力学模拟和 MMGBSA 结合能计算证实了 NLRP3 与三种关键分子之间相互作用的稳定性:19,655,631(来源 Chembridge)、38,214,692(来源 Chembridge)和 Z1180203703(来源 Enamine)。此外,ADMET 分析还显示了它们良好的药代动力学特性。这项研究为发现 NLRP3 抑制剂提供了见解和候选分子,可能适用于治疗相关疾病。
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引用次数: 0
Design, synthesis, and biological investigations of new pyrazole derivatives as VEGFR2/CDK-2 inhibitors targeting liver cancer 作为肝癌血管内皮生长因子受体 2/CDK-2 抑制剂的新型吡唑衍生物的设计、合成和生物学研究。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-24 DOI: 10.1186/s13065-024-01314-z
Manar G. Salem, Mohamed S. Nafie, Aya A. Elzamek, Hosam A. Elshihawy, Mamdouh A. Sofan, Elham Negm

New Series of N-Manniche bases 3,4 (a-c) and 5,6 (a-b) were synthesized through the reaction of benzaldehyde and amine with 3-methyl-4-(aryldiazenyl)-1H-pyrazol-5-ol derivatives 2(a-c), they were fully characterized by FT-IR, (1H, 13C) NMR data in addition to their mass spectra. The Structural Activity Relationship of the target compounds were examined for their cytotoxicity. Some newly synthesized compounds showed promising antiproliferation properties when tested against HepG2 cancer cells. Compounds 4a, 5a, and 6b showed potent cytotoxicity against HepG2 with IC50 values of 4.4, 3.46 and 2.52 µM compared to Sorafenib (IC50 = 2.051 µM) and Roscovitine (IC50 = 4.18 µM). Furthermore, they were safe against the THLE2 cells with higher IC50 values. Compound 6b exhibited promising dual VEGFR2/CDK-2 inhibition activities; it had an IC50 value of 0.2 μM with VEGFR2 inhibition of 93.2%, and it had an IC50 value of 0.458 μM with CDK-2 inhibition of 88.7%. In comparison to the untreated control group (0.95%), compounds 5a (38.32%) and 6b (42.9%) considerably increased the cell population in total apoptosis. In addition, compounds 5a and 6b arrested the cell population at G0-G1 and S phases, respectively. Molecular docking experiments confirmed the virtual binding mechanism of the most active drugs, which were found to have good binding affinities with both receptor active sites.

通过苯甲醛和胺与 3-甲基-4-(芳基二氮酰基)-1H-吡唑-5-醇衍生物 2(a-c)的反应,合成了新系列的 N-Manniche 碱 3,4 (a-c) 和 5,6 (a-b)。对目标化合物的细胞毒性进行了结构活性关系研究。在对 HepG2 癌细胞进行测试时,一些新合成的化合物显示出了良好的抗癌细胞增殖特性。与索拉非尼(IC50 = 2.051 µM)和罗可维汀(IC50 = 4.18 µM)相比,化合物 4a、5a 和 6b 对 HepG2 具有很强的细胞毒性,IC50 值分别为 4.4、3.46 和 2.52 µM。此外,它们对THLE2细胞安全,IC50值更高。化合物 6b 具有良好的 VEGFR2/CDK-2 双重抑制活性;它的 IC50 值为 0.2 μM,对 VEGFR2 的抑制率为 93.2%;它的 IC50 值为 0.458 μM,对 CDK-2 的抑制率为 88.7%。与未经处理的对照组(0.95%)相比,化合物 5a(38.32%)和 6b(42.9%)大大增加了细胞的凋亡总数。此外,化合物 5a 和 6b 还分别使细胞数量停滞在 G0-G1 期和 S 期。分子对接实验证实了最有效药物的虚拟结合机制,发现它们与两个受体活性位点都有良好的结合亲和力。
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引用次数: 0
Greenness assessment of a molecularly imprinted polymeric sensor based on a bio-inspired polymer 基于生物启发聚合物的分子印迹聚合物传感器的绿色评估。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-22 DOI: 10.1186/s13065-024-01313-0
Hamees A. Adawy, Maha A. Hegazy, Samah S. Saad, Amr M. Bekhet, Shereen A. Boltia

Methyldopa, a synthesized dopamine substitute with phenolic, amine, and carboxylic groups, was used to create a selective molecular imprinted polymer (MIP) for detecting formoterol fumarate dihydrate (FFD), a long-acting beta2-agonist for asthma and COPD. The bio-inspired polymer (MD) was electro-grafted onto a pencil graphite electrode (PGE) using cyclic voltammetry in a phosphate buffer (pH 6.5). An indirect method involving a redox probe (ferrocyanide/ferricyanide) and differential pulse voltammetry measured FFD binding to the MIP’s 3D cavities. The sensor showed a linear response range from 1 × 10⁻⁹ M to 2 × 10⁻¹⁰ M, with a detection limit of 1.7 × 10⁻¹¹ M. The polymethyldopa (PMD) and FFD interaction was assessed by UV spectroscopy, and the method was validated per ICH guidelines. Green analytical approaches, including RGB and GAPI, were also implemented. The goal was to use advances in molecularly imprinted polymers to develop a more precise and selective electrochemical sensor for FFD quantification.

甲基多巴是一种具有酚基、胺基和羧基的合成多巴胺替代物,它被用来制造一种选择性分子印迹聚合物(MIP),用于检测富马酸福莫特罗二水合物(FFD),这是一种治疗哮喘和慢性阻塞性肺病的长效β2-激动剂。在磷酸盐缓冲液(pH 6.5)中使用循环伏安法将生物启发聚合物(MD)电接枝到铅笔石墨电极(PGE)上。使用氧化还原探针(亚铁氰化物/铁氰化物)和差分脉冲伏安法测量 FFD 与 MIP 三维空腔的结合情况。该传感器的线性响应范围为 1 × 10-¹⁹ M 至 2 × 10-¹⁰ M,检测限为 1.7 × 10-¹⁹ M。紫外光谱法评估了聚甲基多巴(PMD)与 FFD 的相互作用,并根据 ICH 指南对该方法进行了验证。还采用了绿色分析方法,包括 RGB 和 GAPI。目标是利用分子印迹聚合物的进步开发出一种更精确、选择性更强的电化学传感器,用于 FFD 定量。
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引用次数: 0
In silico estimation of polyethylene glycol coating effect on metallic NPs radio-sensitization in kilovoltage energy beams 硅学估算聚乙二醇涂层对千伏能量束中金属 NPs 辐射敏化的影响。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-22 DOI: 10.1186/s13065-024-01322-z
Elham Mansouri, Saeed Rajabpour, Asghar Mesbahi

Purpose

Nanoparticles (NPs) as radiosensitizers present a promising strategy for enhancing radiotherapy effectiveness, but their potential is significantly influenced by the properties of their surface coating, which can impact treatment outcomes. Most Monte Carlo studies have focused on metallic NPs without considering the impact of coating layers on radiosensitization. In this study, we aim to assess both the physical and radiobiological effects of nanoparticle coatings in nanoparticle-based radiation therapy.

Materials and methods

In this simulation study, we used Geant4 Monte Carlo (MC) toolkit (v10.07.p02) and simulated the bismuth, gold, iridium and gadolinium NPs coated with polyethylene glycol (PEG-400: Density: 1.13 g/cm³, Molar mass: 380–420 g/mol) as radiosensitizer for photon beams of 30, 60 and 100 keV. Secondary electron number and reactive oxygen species enhancement factor were estimated. Also, dose enhancement factor (DEF) was determined in spherical shells with logarithmic scale thickness from the nanoparticle surface to 4 mm.

Results

Secondary electron emission was highest at 30 keV for gold, bismuth, and iridium NPs, while gadolinium NPs peaked at 60 keV. Coating reduced electron emissions across all energies, with thicker coatings leading to a more significant decrease. DEF values declined with increasing radial distance from the NP surface and were lower with thicker coatings. For gadolinium NPs, DEF behavior differed due to K-edge energy effects. Reactive species generation varied, showing maximum production at 30 keV for gold, bismuth, and iridium NPs, while gadolinium NPs showed peak activity at 60 keV. PEG coatings enhanced reactive species formation at 100 keV.

Conclusion

The findings indicate that the coating layer thickness and material not only influence the emission of secondary particles and DEF but also affect the generation of reactive species from water radiolysis. Specifically, thicker coatings reduce secondary particle emission and DEF, while PEG coatings demonstrate a dual behavior, offering both protective and enhancing effects depending on photon energy. These insights underscore the importance of optimizing NP design and coating in future studies to maximize therapeutic efficacy in nanoparticle-based radiation therapy.

目的:纳米粒子(NPs)作为放射增敏剂是提高放疗效果的一种有前途的策略,但其潜力受到其表面涂层特性的显著影响,而涂层特性会影响治疗效果。大多数蒙特卡洛研究都侧重于金属 NPs,而没有考虑涂层对放射增敏的影响。在本研究中,我们旨在评估纳米粒子涂层在基于纳米粒子的放射治疗中的物理效应和放射生物学效应:在这项模拟研究中,我们使用 Geant4 Monte Carlo (MC) 工具包(v10.07.p02),模拟了铋、金、铱和钆 NPs 涂覆聚乙二醇(PEG-400:密度:1.13 g/cm³,摩尔质量:380-420 g/mol)作为放射增敏剂在 30、60 和 100 keV 光子束中的情况。对二次电子数和活性氧增强因子进行了估算。此外,还测定了从纳米粒子表面到 4 毫米厚度为对数标度的球形外壳中的剂量增强因子(DEF):结果:金、铋和铱纳米粒子的二次电子发射在30千伏时最高,而钆纳米粒子在60千伏时达到峰值。镀膜减少了所有能量下的电子发射,镀膜越厚,减少越明显。DEF值随着与NP表面径向距离的增加而降低,涂层越厚,DEF值越低。对于钆 NPs 来说,由于 K 边能量的影响,DEF 行为有所不同。反应物的生成各不相同,金、铋和铱 NPs 在 30 千伏时生成量最大,而钆 NPs 在 60 千伏时活性达到峰值。PEG 涂层增强了 100 keV 时活性物质的形成:研究结果表明,涂层厚度和材料不仅会影响二次粒子和 DEF 的发射,还会影响水辐射分解中反应物的生成。具体来说,较厚的涂层可减少二次粒子发射和 DEF,而 PEG 涂层则表现出双重特性,根据光子能量的不同,既能起到保护作用,又能起到增强作用。这些见解强调了在未来的研究中优化 NP 设计和涂层的重要性,以最大限度地提高基于纳米粒子的放射治疗的疗效。
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引用次数: 0
Greenness and whiteness appraisal for bioanalysis of quetiapine, levodopa and carbidopa in spiked human plasma by high performance thin layer chromatography 采用高效薄层色谱法对加标人血浆中的喹硫平、左旋多巴和卡比多巴进行生物分析的绿色度和白度评价
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-21 DOI: 10.1186/s13065-024-01309-w
Finan T. Hindam, Amal M. Abou Al Alamein, Reham M. Arafa, Neven Ahmed, Basma M. Eltanany

A sustainable HPTLC-densitometric method was developed for quantitative determination of Quetiapine (QUET), Levodopa (LD) and Carbidopa (CD) in presence of Dopamine (DOP) as an internal standard. This applicable technique was achieved by spiking human plasma and extraction was performed using the protein precipitation approach. The mobile phase used was acetone, dichloromethane, n-butanol, glacial acetic acid and water (3: 2.5: 2: 2: 1.75, by volume). Method validation was done according to US-FDA guidelines and was able to quantify Quetiapine, Levodopa and Carbidopa in the ranges of 100–4000, 200–8000 and 30–1300 ng/mL, respectively. Bioanalytical method validation parameters were assessed for the studied drugs. Finally, the analytical suggested methodology was evaluated using various green and white analytical chemistry metrics and other tools, such as the green solvent selection tool, analytical eco-scale, green analytical procedure index, analytical greenness metric approach and the red–green–blue algorithm tool. The results revealed that the applied analytical method had a minor impact on the environment and is a relatively greener option than other previously reported chromatographic methods.

Graphical Abstract

以多巴胺(DOP)为内标,建立了一种可持续的HPTLC-密度测定法,用于定量测定喹硫平(QUET)、左旋多巴(LD)和卡比多巴(CD)。这种适用的技术是通过添加人血浆并采用蛋白沉淀法进行提取实现的。使用的流动相为丙酮、二氯甲烷、正丁醇、冰醋酸和水(体积比为 3:2.5:2:2:1.75)。方法验证根据美国食品药物管理局指南进行,可分别在 100-4000、200-8000 和 30-1300 纳克/毫升范围内定量检测喹硫平、左旋多巴和卡比多巴。对所研究药物的生物分析方法验证参数进行了评估。最后,利用各种绿色和白色分析化学指标及其他工具,如绿色溶剂选择工具、分析生态尺度、绿色分析程序指数、分析绿色度量方法和红-绿-蓝算法工具,对建议的分析方法进行了评估。结果表明,所应用的分析方法对环境的影响较小,与之前报道的其他色谱法相比是一种相对更环保的选择。
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引用次数: 0
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BMC Chemistry
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