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Combined machine learning models, docking analysis, ADMET studies and molecular dynamics simulations for the design of novel FAK inhibitors against glioblastoma 结合机器学习模型、对接分析、ADMET 研究和分子动力学模拟,设计新型 FAK 抑制剂对抗胶质母细胞瘤
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-18 DOI: 10.1186/s13065-024-01316-x
Yihuan Zhao, Xiaoyu He, Qianwen Wan

Gliomas, particularly glioblastoma (GBM), are highly aggressive brain tumors with poor prognosis and high recurrence rates. This underscores the urgent need for novel therapeutic approaches. One promising target is Focal adhesion kinase (FAK), a key regulator of tumor progression currently in clinical trials for glioma treatment. Drug development, however, is both challenging and costly, necessitating efficient strategies. Computer-Aided Drug Design (CADD), especially when combined with machine learning (ML), streamlines the processes of virtual screening and optimization, significantly enhancing the efficiency and accuracy of drug discovery. Our study integrates ML, docking analysis, ADMET (absorption, distribution, metabolism, elimination, and toxicity) studies to identify novel FAK inhibitors specific to GBM. Predictive models showed strong performance, with an R2 of 0.892, MAE of 0.331, and RMSE of 0.467 using protein-level IC50 data in combined CDK, CDK extended fingerprints, and substructure fingerprint counts derived from 1280 FAK inhibitors. Another model, based on IC50 data from 2608 compounds tested on U87-MG cells, achieved an R2 of 0.789, MAE of 0.395, and RMSE of 0.536. Using these models, we efficiently identified 275 potentially active compounds out of 5107 candidates. Subsequent ADMET analysis narrowed this down to 16 potential FAK inhibitors that meet the established drug-likeness criteria. Moreover, molecular dynamics (MD) simulations validated the stable binding interactions between the selected compounds and the FAK protein. This study highlights the effectiveness of combining ML, docking analysis, and ADMET studies to rapidly identify potential FAK inhibitors from large databases, providing valuable insights for the systematic design of FAK inhibitors.

胶质瘤,尤其是胶质母细胞瘤(GBM),是一种侵袭性极强的脑肿瘤,预后差且复发率高。这凸显了对新型治疗方法的迫切需求。病灶粘附激酶(FAK)是一个很有希望的靶点,它是肿瘤进展的一个关键调节因子,目前正处于胶质瘤治疗的临床试验阶段。然而,药物开发既具有挑战性,又成本高昂,因此需要高效的策略。计算机辅助药物设计(CADD),尤其是与机器学习(ML)相结合时,可以简化虚拟筛选和优化过程,显著提高药物发现的效率和准确性。我们的研究整合了 ML、对接分析、ADMET(吸收、分布、代谢、消除和毒性)研究,以确定针对 GBM 的新型 FAK 抑制剂。利用从 1280 种 FAK 抑制剂中获得的 CDK、CDK 扩展指纹和亚结构指纹计数的组合蛋白质级 IC50 数据,预测模型显示出很强的性能,R2 为 0.892,MAE 为 0.331,RMSE 为 0.467。另一个模型基于在 U87-MG 细胞上测试的 2608 种化合物的 IC50 数据,R2 为 0.789,MAE 为 0.395,RMSE 为 0.536。利用这些模型,我们从 5107 个候选化合物中有效地鉴定出了 275 个具有潜在活性的化合物。随后的 ADMET 分析将范围缩小到 16 种符合既定药物相似性标准的潜在 FAK 抑制剂。此外,分子动力学(MD)模拟验证了所选化合物与 FAK 蛋白之间稳定的结合相互作用。这项研究强调了结合分子动力学、对接分析和 ADMET 研究从大型数据库中快速鉴定潜在 FAK 抑制剂的有效性,为系统设计 FAK 抑制剂提供了有价值的见解。
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引用次数: 0
Spectrophotometric determination of olanzapine, fluoxetine HCL and its impurity using univariate and chemometrics methods reinforced by latin hypercube sampling: Validation and eco-friendliness assessments 使用单变量和化学计量学方法以及拉丁超立方取样法测定奥氮平、氟西汀盐酸盐及其杂质的分光光度法:验证和生态友好性评估
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-17 DOI: 10.1186/s13065-024-01310-3
Hussein N. Ghanem, Asmaa A. El-Zaher, Sally T. Mahmoud, Enas A. Taha

Novel univariate and chemometrics-aided UV spectrophotometric methods were tailored to undergo the fundamentals of green and white analytical chemistry for the simultaneous estimation of a ternary mixture of olanzapine (OLA), fluoxetine HCL (FLU), and its toxic impurity 4-(Trifluoromethyl) phenol (FMP) without any prior separation. The dual-wavelength ratio spectrum univariate method was used to determine OLA and FLU in the presence of FMP in the range of (4–20) and (5–50) μg/ml, respectively. In compliance with the International Conference on Harmonization (ICH) standards, the technique was validated and established Remarkable accuracy (98–102%) and precision (< 2%) with limits of quantification (LOQs) of 0.432 and 2.002 μg/ml, respectively. Partial least squares (PLS) and artificial neural networks (ANNs) are chemometric methodologies that have advantages over the univariate method and use significant innovations employing Latin hypercube sampling (LHS), allowing the generation of a reliable validation set to guarantee the effectiveness and sustainability of these models. The concentration ranges used were (2–20), (2–20), and (5–50) μg/ml; for PLS, the LOQs were 0.602, 0.508, and 1.429 μg/ml, and the root mean square errors of prediction (RMSEPs) were 0.087, 0.048, and 0.159 for OLA, FMP, and FLU, respectively; and for ANNs, the LOQs were 0.551, 0.465, and 0.965 μg/ml, with RMSEPs of 0.056, 0.047, and 0.087 for OLA, FMP, and FLU, respectively. The developed methods yield a greener National Environmental Methods Index (NEMI) with an eco-scale assessment (ESA) score of 90 and a complementary Green Analytical Procedure Index (complex GAPI) in quadrants with an analytical greenness metric (AGREE) score of 0.8. The Red‒Green–Blue 12 algorithm (RGB 12) scored 88.9, outperforming on reported methods and demonstrating widespread practical and environmental approval. Statistical analysis revealed no noteworthy differences (P > 0.05) among the proposed and published techniques. Both pure powders and pharmaceutical capsules were analyzed via these methods.

根据绿色和白色分析化学的基本原理,定制了新的单变量和化学计量学辅助紫外分光光度法,用于同时估算奥氮平(OLA)、氟西汀盐酸盐(FLU)及其有毒杂质4-(三氟甲基)苯酚(FMP)的三元混合物,无需事先分离。采用双波长比谱单变量法测定氟西汀存在时 OLA 和 FLU 的含量分别为(4-20)和(5-50)μg/ml。根据国际协调会议(ICH)的标准,对该技术进行了验证,并确定了显著的准确度(98-102%)和精密度(< 2%),定量限(LOQ)分别为 0.432 和 2.002 μg/ml。偏最小二乘法(PLS)和人工神经网络(ANN)是化学计量学方法,与单变量方法相比具有优势,并采用了拉丁超立方采样(LHS)的重大创新,可以生成可靠的验证集,从而保证这些模型的有效性和可持续性。使用的浓度范围分别为(2-20)、(2-20)和(5-50)微克/毫升;PLS 的 LOQ 分别为 0.602、0.508 和 1.429 微克/毫升,预测的均方根误差(RMSEPs)分别为 0.087、0.048、0.048 和 1.429 微克/毫升。OLA、FMP 和 FLU 的 LOQ 分别为 0.551、0.465 和 0.965 μg/ml,预测均方根误差分别为 0.056、0.047 和 0.087。所开发的方法产生了更绿色的国家环境方法指数(NEMI),其生态尺度评估(ESA)得分为 90,并在象限内产生了补充性绿色分析程序指数(复合 GAPI),其分析绿色度量(AGREE)得分为 0.8。红绿蓝 12 算法 (RGB 12) 得分为 88.9 分,优于其他已报道的方法,在实用性和环保方面得到了广泛认可。统计分析显示,所提出的技术与已发表的技术之间没有显著差异(P > 0.05)。纯粉末和药用胶囊均可通过这些方法进行分析。
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引用次数: 0
Effective capture of As(V) from water by a facile one step hydrothermal synthesized of 2-D bismuthene quantum dots nanosorbent 通过水热法一步合成二维双钌量子点纳米吸附剂,有效捕获水中的 As(V)
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-17 DOI: 10.1186/s13065-024-01308-x
Saad S. M. Hassan, Mohamed E. Mahmoud, Rana M. Tharwat, Amir M. Abdelfattah

Arsenic species have been known for their toxic impact on human. Therefore, removal of such pollutant requires efficient and effective removal methodology from polluted water. In this study, bismuthene quantum dots (Bi-ene-QDs) were fabricated by a green and facile one pot-hydrothermal conversion reaction of Bi(NO3)3·5H2O. Bi-ene-QDs exhibited semi-spherical crystalline providing 6.0 nm 157.78 m2/g. Consequently, As(V) capturing by Bi-ene-QDs revealed optimum practical conditions at pH 3, interaction duration time 40 min and 10 mg Bi-ene-QDs dosage. The interaction of As(V) ions with Bi-ene-QDs were confirmed by the appearance of As-O stretching vibration. Moreover, Bi-ene-QDs achieved excellent adsorptive capture percentages of Arsenic ions from sea, tap and wastewater providing 94.61, 95.21 and 94.38% from contaminated samples with 5 mg L−1 Arsenic ions. Therefore, Bi-ene-QDs can be categorized as an unprecedented and efficient nanosorbent for the successful removal of Arsenic ions pollution from various wastewater matrices with > 90.0% efficiency.

众所周知,砷对人类具有毒性影响。因此,要从受污染的水中去除此类污染物,就必须采用高效的去除方法。本研究通过 Bi(NO3)3-5H2O 一锅水热转化反应制备了双钌量子点(Bi-ene-QDs)。Bii-ene-QDs 呈半球形结晶,大小为 6.0 nm 157.78 m2/g。因此,Bi-ene-QDs 在 pH 值为 3、相互作用持续时间为 40 分钟、Bi-ene-QDs 用量为 10 毫克的条件下捕获 As(V)的效果最佳。As(V) 离子与 Bi-ene-QDs 的相互作用通过出现 As-O 伸展振动得到了证实。此外,Bi-ene-QDs 对海水、自来水和废水中的砷离子具有极佳的吸附捕获率,在 5 mg L-1 的砷离子污染样品中分别达到 94.61%、95.21% 和 94.38%。因此,Bi-ene-QDs 是一种前所未有的高效纳米吸附剂,可成功去除各种废水基质中的砷离子污染,效率高达 90.0%。
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引用次数: 0
Multi-assessed green sustainable chromatographic resolution of nicotine and caffeine; application to in-vitro release from a new quick mist mouth spray co-formula 尼古丁和咖啡因的多重评估绿色可持续色谱解析;应用于新型快雾口腔喷雾剂的体外释放
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-15 DOI: 10.1186/s13065-024-01306-z
Yomna A. Salem, Ahmed Emad F. Abbas, Amgad E. Salem, Aya A. Abdella, Amal A. El-Masry

The availability of well-established analytical methods is crucial to cope with the fast-ongoing research for the development of new drug delivery formulations. In this work, a rapid highly green chromatographic method was developed for the simultaneous determination of nicotine (NIC) and caffeine (CAF) to be applied for an in-vitro release study from a newly prepared quick mist mouth spray co-formula (QMS), as a complementary synergistic fast-onset relief of cravings during smoking cessation. The chromatographic resolution was accomplished on a cyano column using isocratically delivered (1.0 mL/ min) glycerol: orthophosphoric acid (OPA) (0.2 M) adjusted to pH 3.0 using 0.05 M triethylamine (5:95, v/v) and UV detection at 260 nm. Well resolved peaks of NIC and CAF were eluted at 2.1 and 3.9 min (Rs = 5.64), with linear responses between 0.1 and 20.0 µg/mL and 0.2–40.0 µg/mL, and detection limits of 0.03 and 0.07 µg/mL for NIC and CAF, respectively. The developed method showed good analytical performance (accuracy, precision, robustness, and selectivity) as well as superiority in practicality and ecological profile compared to reported methods applying GAPI, analytical eco-scale, AGREE, BAGI, and whiteness metric tool. The developed method was successfully applied for NIC and CAF determination in their pharmaceutical preparations, and artificial saliva with no significant differences from reported method results (F-test and t-test). Moreover, an in-vitro release study of NIC and CAF from QMS was performed employing the developed method that revealed diffusion-controlled release, compared to mixed diffusion/ polymer chain relaxation for marketed single component formulation, showing the superiority of QMS in reducing drug level fluctuations of NIC and CAF and improving their bioavailability.

Graphical Abstract

要应对快速发展的新型给药配方开发研究,拥有成熟的分析方法至关重要。在这项工作中,我们开发了一种高度绿色的快速色谱法,用于同时测定尼古丁(NIC)和咖啡因(CAF),并将其应用于新制备的快速雾化口腔喷雾剂(QMS)的体外释放研究,该口腔喷雾剂可在戒烟过程中起到快速缓解烟瘾的互补协同作用。色谱分析是在氰基色谱柱上进行的,使用等分泌(1.0 mL/ min)甘油:正磷酸(OPA)(0.2 M),用 0.05 M 三乙胺(5:95,v/v)调节 pH 值至 3.0,紫外检测波长为 260 nm。NIC和CAF在2.1和3.9 min (Rs = 5.64)时洗脱出清晰的峰,线性范围分别为0.1-20.0 µg/mL和0.2-40.0 µg/mL,检出限分别为0.03和0.07 µg/mL。所建立的方法具有良好的分析性能(准确度、精密度、稳健性和选择性),与应用GAPI、分析生态尺度、AGREE、BAGI和白度度量工具的已有方法相比,在实用性和生态学特征方面更胜一筹。所开发的方法成功地应用于药物制剂和人工唾液中 NIC 和 CAF 的测定,其结果与报道的方法无显著差异(F 检验和 t 检验)。此外,还采用所开发的方法对 QMS 中 NIC 和 CAF 的体外释放进行了研究,结果表明,与市场上销售的单组分制剂的混合扩散/聚合物链松弛相比,QMS 具有扩散控制释放的特点,这表明 QMS 在减少 NIC 和 CAF 的药物含量波动和提高其生物利用度方面具有优越性。
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引用次数: 0
The role of microwave radiation in extractive desulfurization of real diesel fuel for green environment: an experimental and computational investigation 微波辐射在实际柴油萃取脱硫过程中对绿色环境的作用:实验和计算研究
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-14 DOI: 10.1186/s13065-024-01292-2
Hamida Y. Mostafa, Ghada E. Khedr, Ard Elshifa M. E. Mohamed, Dina M. Abd El-Aty

The process of removing sulfur compounds and aromatic compounds to produce clean fuel is an important and effective contribution to the processes of mitigating and adapting to climate change. In contrast, it is necessary to find an innovative way to remove sulfur and carcinogenic aromatic compounds because clean, low-sulfur diesel is commonly used in all countries of the world at the present time. Therefore, in this work, we have studied the effect of the microwave radiation power and the irradiation time with the use of more than one type of organic solvent; methanol, acetonitrile and ethyl acetoacetate; as an extractant and solvent to feed ratio impact on the removal of sulfur and aromatic compounds of a real diesel fuel feed which has 450 ppm sulfur content and 16 wt% aromatic Content. The results showed that the best solvent used during this work was ethyl acetoacetate. According to the results, high sulfur removal (≈ 92%) was accomplished with microwave-assisted extractive desulfurization technique under the following ideal conditions: the irradiation time is 7 min, the solvent feed ratio is 3:1 and the microwave intensity is 180 W. To reveal the mechanism of microwave-assisted extractive desulfurization via different organic solvents, a theoretical study including structural examination and interaction energy analysis on the interaction between dibenzothiophene (DBT) or dimethyl dibenzothiophene (DMDBT) and the different organic solvents was also conducted.

去除硫化物和芳香族化合物以生产清洁燃料的过程,是对减缓和适应气候变化进程的一项重要而有效的贡献。相比之下,有必要找到一种创新的方法来去除硫和致癌芳香族化合物,因为目前世界各国普遍使用清洁的低硫柴油。因此,在这项工作中,我们研究了使用甲醇、乙腈和乙酰乙酸乙酯等多种有机溶剂作为萃取剂时,微波辐射功率和辐照时间对去除硫含量为 450 ppm、芳烃含量为 16 wt%的实际柴油进料中的硫和芳烃化合物的影响。结果表明,这项工作中使用的最佳溶剂是乙酰乙酸乙酯。结果表明,在以下理想条件下,微波辅助萃取脱硫技术实现了较高的脱硫率(≈ 92%):辐照时间为 7 分钟,溶剂进料比为 3:1,微波强度为 180 W。为了揭示不同有机溶剂微波辅助萃取脱硫的机理,还对二苯并噻吩(DBT)或二甲基二苯并噻吩(DMDBT)与不同有机溶剂之间的相互作用进行了理论研究,包括结构检测和相互作用能分析。
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引用次数: 0
Melanin-intercalated layered double hydroxide LDH/MNP as a stable photothermal agent 作为稳定光热剂的黑色素夹层双氢氧化物 LDH/MNP
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-12 DOI: 10.1186/s13065-024-01312-1
Xue Li, Yixuan Wang, Xinkai Geng, Jinghua Sun, Yulong Liu, Anjie Dong, Ruiping Zhang

Melanin nanoparticles (MNPs) are a type of electronegative compound that can be used as photothermal agent for cancer treatment. Nevertheless, the agglomeration of MNP, which is one of the limitations in practice, contributes to the instability of MNP. Pristine layered double hydroxide (LDH), as a kind of positive inorganic material when there exist no other cargo between its layers, can accommodate electronegative molecules between its layers to endow them with stable properties. Hence, in this study, electronegative MNP was intercalated into LDH lamellas via ion-exchange method to obtain the stable original photothermal agent LDH/MNP, solving the tough problem of MNP’s agglomeration. The surface morphology, X-ray diffraction and fourier transform infrared spectra affirmed the successful intercalation of MNP between LDH lamellas. The Z-average particle sizes of LDH/MNP on day 0, 7 and 14 were measured as 221.8 nm, 227.6 nm and 230.5 nm without obvious fluctuation, while the particle sizes of MNP went through dramatic enlargement from 105.8 nm (day 0) to 856.1 nm (day 7), indicating the better stability of LDH/MNP than MNP. The typical polymer dispersity index (PDI) values on day 0, 7 and 14 verified the better stability of LDH/MNP, too. Photothermal properties of LDH/MNP were assessed and the results ensured the representative photothermal properties of LDH/MNP. The fine cytocompatibility of LDH/MNP was verified via cytotoxicity test. Results confirmed that the agglomeration of MNP disappeared after its intercalation into LDH and LDH/MNP possessed fine stability as well as typical photothermal property. The intercalation of MNP into LDH gave the photothermal agent MNP a promising way for its better stability and long-term availability in photothermal treatment.

黑色素纳米粒子(MNPs)是一种电负性化合物,可用作治疗癌症的光热剂。然而,在实际应用中,MNP 的团聚是其局限性之一,它导致了 MNP 的不稳定性。原始的层状双氢氧化物(LDH)作为一种正性无机材料,当其层与层之间不存在其他物质时,可以在层与层之间容纳电负性分子,使其具有稳定的特性。因此,本研究通过离子交换法将电负性的 MNP 插层到 LDH 薄膜中,得到了稳定的光热原剂 LDH/MNP,解决了 MNP 团聚的难题。表面形貌、X 射线衍射和傅立叶变换红外光谱证实了 MNP 在 LDH 片层间的成功插层。第 0 天、第 7 天和第 14 天,LDH/MNP 的 Z 平均粒径分别为 221.8 nm、227.6 nm 和 230.5 nm,无明显波动,而 MNP 的粒径则从 105.8 nm(第 0 天)急剧扩大到 856.1 nm(第 7 天),表明 LDH/MNP 比 MNP 具有更好的稳定性。第 0 天、第 7 天和第 14 天的典型聚合物分散指数(PDI)值也验证了 LDH/MNP 更好的稳定性。对 LDH/MNP 的光热特性进行了评估,结果确保了 LDH/MNP 具有代表性的光热特性。通过细胞毒性测试验证了 LDH/MNP 的良好细胞相容性。结果证实,MNP插层到 LDH 中后,团聚现象消失,LDH/MNP 具有良好的稳定性和典型的光热特性。将 MNP 插层到 LDH 中使光热剂 MNP 在光热治疗中具有更好的稳定性和长期可用性。
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引用次数: 0
Simple simultaneous analysis of various cardiovascular drug mixtures with vincamine: comparative eco-friendly assessment 使用长春胺对各种心血管药物混合物进行简单的同步分析:生态友好型比较评估。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-10 DOI: 10.1186/s13065-024-01303-2
Sara S. Mourad, Magda A. Barary, Amira F. El-Yazbi

The development of two eco-friendly analytical methods for the simultaneous determination of eight cardiovascular drugs; hydrochlorothiazide (HCT), captopril (CPL), lisinopril (LSP), valsartan (VAL), atorvastatin (ATR), bisoprolol (BSL), amlodipine (AML) and carvedilol (CVL); alongside with the nutraceutical vincamine (VIC) is essential for sustainable pharmaceutical analysis. This study explores the application of Micellar Electro Kinetic Chromatography (MEKC) and High-Performance Liquid Chromatography (HPLC) for this purpose. In MEKC method, the separation was done using fused silica capillary (41.5 cm × 50 µm id) and a back ground electrolyte consisting of 50 mM borate buffer (pH 9) containing 50 mM sodium lauryl sulphate (SLS) and 10% organic modifier (Acetonitrile). In HPLC method, separation was performed on a ZORBAX Extend-C18 (4.6 × 250 mm, 5 µm) column, using a gradient mobile phase consisting of 50 mM phosphate buffer pH 3 and methanol. Both methods attained good linearity (r ≥ 0.9996) with low values of LOD and LOQ. Both methods were successfully applied in the determination of co-administered single, binary and ternary dosage form of the studied drugs. Moreover, application of various combinations of co-administered dosage forms was achieved in rat plasma, confirming the applicability of these methods in different matrices. The use of micellar solutions in MEKC enhances separation efficiency while reducing the need for organic solvents, aligning with green chemistry principles. HPLC methods were optimized using environmentally benign solvents, ensuring reduced toxicity and waste production. The methodologies were evaluated through green, white, and blue metrics to ensure comprehensive sustainability, considering ecological impact, safety, and practical efficiency. These methods were not only cost-effective and time-saving but achieved high efficiency, sensitivity, and reproducibility making them ideal for routine use in pharmaceutical analysis.

为同时测定八种心血管药物:氢氯噻嗪 (HCT)、卡托普利 (CPL)、利辛普利 (LSP)、缬沙坦 (VAL)、阿托伐他汀 (ATR)、比索洛尔 (BSL)、氨氯地平 (AML) 和卡维地洛 (CVL),以及营养保健品锌胺 (VIC),开发两种生态友好型分析方法对于可持续药物分析至关重要。本研究探讨了微孔电动色谱法(MEKC)和高效液相色谱法(HPLC)在这方面的应用。在 MEKC 方法中,使用熔融石英毛细管(41.5 cm × 50 µm id)和由 50 mM 硼酸盐缓冲液(pH 9)(含 50 mM 十二烷基硫酸钠(SLS)和 10%有机改性剂(乙腈))组成的背底电解质进行分离。高效液相色谱法采用 ZORBAX Extend-C18 (4.6 × 250 毫米,5 微米)色谱柱,使用由 50 毫摩尔 pH 3 磷酸盐缓冲液和甲醇组成的梯度流动相进行分离。两种方法的线性关系良好(r ≥ 0.9996),检出限和定量限均较低。这两种方法都成功地应用于所研究药物的单剂、二元剂和三元剂型的测定。此外,还在大鼠血浆中应用了多种联合给药剂型,证实了这些方法在不同基质中的适用性。在 MEKC 中使用胶束溶液提高了分离效率,同时减少了对有机溶剂的需求,符合绿色化学原则。使用对环境无害的溶剂对高效液相色谱法进行了优化,以确保减少毒性和废物的产生。这些方法通过绿色、白色和蓝色指标进行评估,以确保全面的可持续性,同时考虑到生态影响、安全性和实际效率。这些方法不仅经济、省时,而且效率高、灵敏度高、重现性好,非常适合常规药物分析使用。
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引用次数: 0
Determination of the extremolyte ectoine in plasma and a pharmacokinetic study in rats by a validated and BAGI-evaluated UPLC-MS/MS method 采用经过验证和 BAGI 评估的 UPLC-MS/MS 方法测定血浆中的极性溶解物埃克托因,并对大鼠进行药代动力学研究。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-09 DOI: 10.1186/s13065-024-01300-5
Mahmoud Rabee, Ragab A. M. Said, Ibrahim A. Naguib

Ectoine (ECT) has recently gained considerable interest in the healthcare sector due to its promising therapeutic benefits in a variety of human disorders. This research aimed to quantify the ECT plasma level in rats by creating and optimizing a sensitive and validated UPLC-MS/MS method. Prior to analysis, ECT extraction from the plasma samples was conducted via a protein precipitation procedure, using hydroxyectoine as an internal standard (IS). A 1.7 μm UPLC C8 column (100 mm × 2.1 mm) was selected for the chromatographic separation, using a gradient mobile phase consisting of acetonitrile and 0.05% formic acid. The electrospray ionization mass spectrometry (ESI-MS) was used to detect ECT in the positive ion mode. To determine the specific precursor and the product ions of ECT, multiple reaction monitoring (MRM) methods were carried out. The selected ion pair of ECT was 143.1 > 97 and 159.1 > 113.13 for the IS. The ECT’s linearity range in rat plasma was found to be 1-1000 ng/mL, with a recovery rate of 96.48–97.37%. Consistent with FDA guidelines for bio-analytical method validation, the suggested method was validated. The method was efficiently employed to quantify the studied drug in spiked rat plasma with good accuracy and precision with no significant matrix effects. Furthermore, it was effectively used to investigate the pharmacokinetic behavior of ECT in rats after a single oral dose of 30 mg/kg.

由于对多种人类疾病有很好的治疗效果,乙克妥因(ECT)最近在医疗保健领域受到了广泛关注。本研究旨在通过创建和优化一种灵敏、有效的 UPLC-MS/MS 方法来量化大鼠血浆中的 ECT 水平。分析前,通过蛋白质沉淀程序从血浆样品中提取 ECT,并使用羟基内藤碱作为内标(IS)。色谱分离采用 1.7 μm UPLC C8 色谱柱(100 mm × 2.1 mm),流动相为乙腈和 0.05% 甲酸梯度洗脱。电喷雾质谱(ESI-MS)以正离子模式检测 ECT。为了确定 ECT 的特定前体和产物离子,采用了多反应监测(MRM)方法。在 IS 中,ECT 的选定离子对为 143.1 > 97 和 159.1 > 113.13。大鼠血浆中 ECT 的线性范围为 1-1000 ng/mL,回收率为 96.48-97.37%。根据美国食品药品管理局的生物分析方法验证指南,对所建议的方法进行了验证。该方法有效地定量了大鼠血浆中的药物,准确度和精密度良好,且无明显的基质效应。此外,该方法还被有效地用于研究大鼠单次口服30 mg/kg剂量ECT的药代动力学行为。
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引用次数: 0
Designing nano-heterostructured nickel doped tin sulfide/tin oxide as binder free electrode material for supercapattery 设计纳米异构掺杂镍硫化锡/氧化锡作为超级电池的无粘结剂电极材料。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-09 DOI: 10.1186/s13065-024-01307-y
Davinder Singh, M. Pershaanaa, N. K. Farhana, Shahid Bashir, K. Ramesh, S. Ramesh

New generation of electrochemical energy storage devices (EESD) such as supercapattery is being intensively studied as it merges the ideal energy density of batteries and optimal power density of supercapacitors in a single device. A multitude of parameters such as the method of electrodes preparation can affect the performance of supercapattery. In this research, nickel doped tin sulfide /tin oxide (SnS@Ni/SnO2) heterostructures were grown directly on the Ni foam and subjected to different calcination temperatures to study their effect on formation, properties, and electrochemical performance through X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), and electrochemical tests. The optimized SnS@Ni/SnO2 electrode achieved a maximum specific capacity of 319 C g− 1 while activated carbon based capacitive electrode exhibited maximum specific capacitance of 381.19 Fg− 1. Besides, capacitive electrodes for the supercapattery were optimized by incorporating different conductive materials such as acetylene black (AB), carbon nanotubes (CNT) and graphene (GR). Assembling these optimized electrodes with the aid of charge balancing equation, the assembled supercapattery was able to achieve outstanding maximum energy density and power density of 36.04 Wh kg− 1 and 12.48 kW kg− 1 with capacity retention of 91% over 4,000 charge/discharge cycles.

新一代电化学储能设备(EESD),如超级电池,将电池的理想能量密度和超级电容器的最佳功率密度合二为一,因此受到了广泛的研究。电极制备方法等众多参数都会影响超级电容器的性能。在这项研究中,掺杂镍的硫化锡/氧化锡(SnS@Ni/SnO2)异质结构被直接生长在镍泡沫上,并经过不同的煅烧温度,通过 X 射线衍射(XRD)、场发射扫描电子显微镜(FESEM)和电化学测试来研究它们对形成、性能和电化学性能的影响。优化后的 SnS@Ni/SnO2 电极的最大比容量为 319 C g- 1,而基于活性炭的电容电极的最大比电容为 381.19 Fg-1。此外,通过加入不同的导电材料,如乙炔黑(AB)、碳纳米管(CNT)和石墨烯(GR),对超级电池的电容电极进行了优化。借助电荷平衡方程将这些优化电极组装在一起,组装后的超级电池能够在 4,000 次充放电循环中实现 36.04 Wh kg- 1 和 12.48 kW kg- 1 的出色最大能量密度和功率密度,容量保持率高达 91%。
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引用次数: 0
Copper-amino acid/Carboxymethyl starch composite for controllable releasing of povidone-iodine 用于聚维酮碘可控释放的铜-氨基酸/羧甲基淀粉复合材料。
IF 4.3 2区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-10-09 DOI: 10.1186/s13065-024-01290-4
Moataz Morad, Seraj O. Alzahrani, Albandary Almahri, Ibrahim S. S. Alatawi, Kamelah S. Alrashdi, Kholood M. Alkhamis, Hatun H. Alsharief, Nashwa M. El-Metwaly

Povidone-iodine is identified as one of the widely applicable antiseptic reagents for treatment of skin infection and wound healing. Controllable releasing of povidone-iodine is extensively required for healing of chronic wounds. The release of povidone-iodine was systematically studied from the composites based on carboxymethyl starch (CMS). Currently, different ratios from copper precursor and L-aspartic acid (L-AA) were interacted with CMS to obtain Cu-L-AA@CMS composites. Increment the percentage of L-AA was reflected in clustering of dense masses from the desirable composite with highly crystalline/stable structural network. Regardless to pH conditions, Cu-L-AA(30%)@CMS composite showed the highest efficiency for controllable release of povidone-iodine, whereas, the release percentages were estimated to be 58%, 32% and 18% at pH 5, 7 and 9, respectively. The kinetic results revealed the impossibility of povidone-iodine releasing via diffusion/erosion for further support of the hypothesis of releasing via swelling process. Moreover, the release of povidone-iodine using column technique showed that the lowest release was estimated at using high rate of 6 mL/min. Besides the biocompatibility and biodegradability of the prepared Cu-L-AA@CMS composites, it showed the superiority for controllable release of povidone-iodine antiseptic reagent to regulate its beneficial effect in curing of the skin.

聚维酮碘被认为是广泛用于治疗皮肤感染和伤口愈合的杀菌试剂之一。慢性伤口的愈合广泛需要聚维酮碘的可控释放。我们对基于羧甲基淀粉(CMS)的复合材料释放聚维酮碘的情况进行了系统研究。目前,不同比例的铜前体和 L-天冬氨酸(L-AA)与羧甲基淀粉相互作用,得到 Cu-L-AA@CMS 复合材料。L-AA 比例的增加反映在理想复合材料的致密团块上,这种复合材料具有高度结晶/稳定的结构网络。无论 pH 值如何,Cu-L-AA(30%)@CMS 复合材料在聚维酮碘的可控释放方面表现出最高的效率,而在 pH 值为 5、7 和 9 时,释放率分别为 58%、32% 和 18%。动力学结果表明,聚维酮碘不可能通过扩散/侵蚀释放,这进一步支持了通过溶胀过程释放的假设。此外,使用色谱柱技术进行的聚维酮碘释放试验表明,当流速达到 6 mL/min 时,聚维酮碘的释放量最低。所制备的 Cu-L-AA@CMS 复合材料除了具有生物相容性和生物降解性之外,还显示了聚维酮碘消毒试剂在可控释放方面的优越性,从而调节了其在皮肤固化方面的有益效果。
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引用次数: 0
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