Pub Date : 2025-05-13DOI: 10.1016/j.cjac.2025.100563
Basima A.A. Saleem , Salim A. Mohammed , Amer Th. Al-Taee
Cilnidipine is an important antihypertensive medication within the dihydropyridine class of calcium channel blockers. The precise quantification of cilnidipine concentrations in pharmaceutical formulations and biological fluid samples is crucial for ensuring therapeutic efficacy and safety. Traditional analytical techniques for measuring cilnidipine amounts have included various methods, with oxidative coupling reactions proving particularly effective. This study presents a novel spectrophotometric method for cilnidipine quantification, employing oxidative coupling with 4-aminoAntipyrine and 4-amino diphenylamine. These reactions yield colored compounds that can be detected in the visible spectrum at wavelengths of 528 nm and 721 nm, significantly improving both sensitivity and accuracy. Methods A and B adhere to Beer's law across specified concentration ranges of 1–55 and 1–30 µg/mL, respectively, demonstrating high molar absorptivity of 1.098×104 L/(mol⋅cm) for method A and 2.1179×104 L/(mol⋅cm) for method B, which highlights their analytical robustness. The limit of detections (LOD) was estimation and found to be 0.1159 and 0.3865 µg/mL for methods A and B, correspondingly, while the limit of quantifications (LOQ) was 0.1976 (method A) and 0.5848 µg/mL (method B), showcasing their strong analytical performance. A thorough validation of linearity and precision was performed, with Sandell's sensitivity assessed at 0.04486 µg/cm2 for method A and 0.02325 µg/cm2 for method B. This innovative approach provides researchers and healthcare professionals with a reliable tool for accurate cilnidipine measurement, thereby enhancing treatment outcomes and ensuring high standards of pharmaceutical quality. The two suggested techniques effectively determined Cilnidipine; with a decent average recovery in pharmaceutical tablets 99.53%–100.2 % and in human urine and serum samples of 99.77%–100.58 %, no intrusions of co-existing additives present in commercial dosage forms were noted.
{"title":"Pioneering spectrophotometric analysis of cilnidipine via coupling with amino reagents: application to pharmaceuticals and biological fluids","authors":"Basima A.A. Saleem , Salim A. Mohammed , Amer Th. Al-Taee","doi":"10.1016/j.cjac.2025.100563","DOIUrl":"10.1016/j.cjac.2025.100563","url":null,"abstract":"<div><div>Cilnidipine is an important antihypertensive medication within the dihydropyridine class of calcium channel blockers. The precise quantification of cilnidipine concentrations in pharmaceutical formulations and biological fluid samples is crucial for ensuring therapeutic efficacy and safety. Traditional analytical techniques for measuring cilnidipine amounts have included various methods, with oxidative coupling reactions proving particularly effective. This study presents a novel spectrophotometric method for cilnidipine quantification, employing oxidative coupling with 4-aminoAntipyrine and 4-amino diphenylamine. These reactions yield colored compounds that can be detected in the visible spectrum at wavelengths of 528 nm and 721 nm, significantly improving both sensitivity and accuracy. Methods A and B adhere to Beer's law across specified concentration ranges of 1–55 and 1–30 µg/mL, respectively, demonstrating high molar absorptivity of 1.098×10<sup>4</sup> L/(mol⋅cm) for method A and 2.1179×10<sup>4</sup> L/(mol⋅cm) for method B, which highlights their analytical robustness. The limit of detections (LOD) was estimation and found to be 0.1159 and 0.3865 µg/mL for methods A and B, correspondingly, while the limit of quantifications (LOQ) was 0.1976 (method A) and 0.5848 µg/mL (method B), showcasing their strong analytical performance. A thorough validation of linearity and precision was performed, with Sandell's sensitivity assessed at 0.04486 µg/cm<sup>2</sup> for method A and 0.02325 µg/cm<sup>2</sup> for method B. This innovative approach provides researchers and healthcare professionals with a reliable tool for accurate cilnidipine measurement, thereby enhancing treatment outcomes and ensuring high standards of pharmaceutical quality. The two suggested techniques effectively determined Cilnidipine; with a decent average recovery in pharmaceutical tablets 99.53%–100.2 % and in human urine and serum samples of 99.77%–100.58 %, no intrusions of co-existing additives present in commercial dosage forms were noted.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100563"},"PeriodicalIF":1.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144721057","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}
Pub Date : 2025-05-09DOI: 10.1016/j.cjac.2025.100562
Ke LI , Weiguang LV , Boning ZHANG , Shengnan HAN , Jing HAN , Yu ZHANG , Wei WANG , Weiyu ZANG , Anqi YANG , Hongjia WANG , Chenggang ZHANG
Introduction
Sishen Wan (SSW), a classical traditional Chinese medicine decoction, is described to treat ulcerative colitis (UC) patients, but the molecular mechanisms of the main active ingredients of SSW on the interaction between mitochondria and T cells are still unclear. This study aimed to determine the main active ingredients of SSW, predict and explore the possible regulatory mechanism of main active ingredients of SSW in modulating mitochondrial function and ameliorating mitochondrial damage, followed by regulating T cell balance during UC development.
Methods
Colorimetric test and quantitative real-time polymerase chain reaction (qRT-PCR) were performed to evaluate the efficacy of SSW on inflammatory injuries of UC and preliminarily explore the mechanisms of SSW against oxidative stress. The main active components and their possible ligands were predicted by network pharmacology, molecular docking, dynamic simulation and three-dimensional-quantitative structure activity relationship (3D-QSAR). RNA-seq analysis and western blot (WB) was conduct to discover the impact of SSW on genetic profile changes, and discover and predict the potentials of anti-mitochondrial damage and proinflammatory T-cells of the selected bioactive compounds.
Results
SSW effectively ameliorated the colonic injuries and alleviated the oxidative stress in the dextran sulphate sodium (DSS)-induced UC. Angelicin, corylifolinin, psoralen and rutaecarpine, derived from SSW, were identified as the main components of SSW, and might interact with CYP2C9 and CYP1A1 due to the lowest binding energy. SSW alleviated UC via regulating genes related to mitochondrial function and T cell responses based on RNA-seq data. Cytc-related targets and T cell-associated proinflammatory cytokines were downregulated, while mtDNA repairing-related targets were upregulated with SSW intervention. Moreover, the caspase, inflammasome and Th1 and Th17 polarizing-related genes are positively correlated with cytochrome C oxidase (COX), caspase and inflammasome-associated genes, respectively.
Conclusion
Taken together, this study not only identifies the main bioactive ingredients of SSW and their possible ligands, but also provides angelicin, corylifolinin, psoralen and rutaecarpine may alleviate oxidative stress and mitochondrial damage, followed by modulating Th1 and Th17-related proinflammatory cytokines.
四神丸（SSW）是一种治疗溃疡性结肠炎（UC）的经典中药汤剂，但其主要活性成分对线粒体与T细胞相互作用的分子机制尚不清楚。本研究旨在确定SSW的主要活性成分，预测并探讨SSW主要活性成分在UC发育过程中调节线粒体功能、改善线粒体损伤，进而调节T细胞平衡的可能调控机制。方法采用荧光定量法和实时荧光定量聚合酶链反应（qRT-PCR）评价SSW对UC炎症损伤的疗效，并初步探讨SSW抗氧化应激的作用机制。通过网络药理学、分子对接、动态模拟、三维定量构效关系（3D-QSAR）等方法预测主要活性成分及其可能的配体。通过RNA-seq分析和western blot （WB）分析SSW对遗传谱变化的影响，发现并预测所选生物活性化合物抗线粒体损伤和促炎t细胞的潜力。结果sssw能有效改善葡聚糖硫酸钠（DSS）所致UC的结肠损伤，减轻氧化应激。从SSW中提取的Angelicin、corylifolinin、补骨脂素和rutaecarpine是SSW的主要成分，由于其结合能最低，可能与CYP2C9和CYP1A1相互作用。根据RNA-seq数据，SSW通过调节线粒体功能和T细胞反应相关基因来缓解UC。在SSW干预下，细胞相关靶点和T细胞相关促炎细胞因子下调，而mtDNA修复相关靶点上调。此外，caspase、炎性小体以及Th1和Th17极化相关基因分别与细胞色素C氧化酶（COX）、caspase和炎性小体相关基因呈正相关。综上所述，本研究不仅确定了SSW的主要生物活性成分及其可能的配体，还提供了当归素、石竹脂素、补骨脂素和芦果卡果素可能减轻氧化应激和线粒体损伤，进而调节Th1和th17相关的促炎细胞因子。
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Pub Date : 2025-05-09DOI: 10.1016/j.cjac.2025.100561
Safwan Ashour
A new kinetic technique to quantify azithromycin in dosage forms and plasma was interesting through the reaction of azithromycin dihydrate (AZT) with 1,2-naphthoquinone-4-sulphonate (NQS) in an alkaline medium. The formed stable product was followed by measuring the increased absorbance with time at 452 nm. Four kinetic procedures were applied for the determination of AZT, the initial rate and fixed time (at 20 min) methods are the most suitable for plotting the calibration graphs in the concentration ranges 1.50–30.00 and 1.50–33.00 μg/mL with detection limits of 0.023 and 0.018 μg/mL, respectively. The Ea, ΔH‡, ΔS‡, and ΔG‡ are evaluated for the reaction and found to be 8.177 kJ/mol, 5.742 kJ/mol, –198.34 J/K mole, and 64.846 kJ/mol, respectively. The suggested kinetic methods were applied to determine AZT in marketed formulations and spiked human plasma, and were found to be more sustainable, eco-friendly, efficient, and practicable than the reported BP method, by applying green and white tools; AES, AGREE, AGREEprep, GAPI, and RGB, making it a safer alternative to be considered.
{"title":"Eco-friendly new kinetic spectrophotometric method for analysis of azithromycin in dosage forms and spiked human plasma","authors":"Safwan Ashour","doi":"10.1016/j.cjac.2025.100561","DOIUrl":"10.1016/j.cjac.2025.100561","url":null,"abstract":"<div><div>A new kinetic technique to quantify azithromycin in dosage forms and plasma was interesting through the reaction of azithromycin dihydrate (AZT) with 1,2-naphthoquinone-4-sulphonate (NQS) in an alkaline medium. The formed stable product was followed by measuring the increased absorbance with time at 452 nm. Four kinetic procedures were applied for the determination of AZT, the initial rate and fixed time (at 20 min) methods are the most suitable for plotting the calibration graphs in the concentration ranges 1.50–30.00 and 1.50–33.00 μg/mL with detection limits of 0.023 and 0.018 μg/mL, respectively. The <em>E</em><sub>a</sub>, Δ<em>H</em><sup>‡</sup>, Δ<em>S</em><sup>‡</sup>, and Δ<em>G</em><sup>‡</sup> are evaluated for the reaction and found to be 8.177 kJ/mol, 5.742 kJ/mol, –198.34 J/K mole, and 64.846 kJ/mol, respectively. The suggested kinetic methods were applied to determine AZT in marketed formulations and spiked human plasma, and were found to be more sustainable, eco-friendly, efficient, and practicable than the reported BP method, by applying green and white tools; AES, AGREE, AGREEprep, GAPI, and RGB, making it a safer alternative to be considered.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100561"},"PeriodicalIF":1.2,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694361","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}
Pub Date : 2025-05-07DOI: 10.1016/j.cjac.2025.100554
Zhimin CHEN , Yunxiu JIANG , Mayijie CAO , Ye ZHOU , Xiaoli ZHU , Zhuolin JIA , Jie WU , Lingying YU , Changjiang HU
Background
Traditional Chinese medicine (TCM) syndrome, also known as ZHENG, represents a fundamental concept in TCM. It summarizes the pathological changes of a disease at specific stages of its development. Liver and kidney Yin deficiency syndrome (LKYDS), one of a pathologic and diagnostic pattern caused by the imbalance of Yin and Yang. Ligustri Lucidi Fructus (LLF) is the dried mature fruit of Ligustrum lucidum Ait. It has the effects of nourishing the liver and kidneys. To screen the active ingredients of LLF for treating liver and kidney yin deficiency based on network pharmacology and to explore their potential targets and mechanisms.
Methods
We obtained disease-related targets through GeneCards and DisGeNET databases, and utilized Venny 2.1.0 to obtain targets at the intersection of components and diseases. Protein-protein interaction (PPI) analysis and GO function and KEGG pathway enrichment analysis were performed on the potential targets with the help of STRING and DAVID databases, respectively. To clarify the biological process and pathway information, which were further visualized by using the microbiology platform. 120 male SD rats were randomly divided into a blank group, a model group, a raw product group, a processed product group, and a positive group for in vivo experiments. A liver and kidney yin deficiency model induced by levothyroxine sodium was established and continuously administered for 14 days. After the last administration, measure the thymus index, as well as the levels of ALT, AST, ALP, TP, ALB, CREA, UREA, and UA.
Results
LLF contains to 63 active components, 511 component targets, 1467 liver-related disease targets, 164 potential targets, 3571 kidney-related disease targets, 292 potential targets. GO functional enrichment involves negative regulation of protein phosphorylation, response to xenobiotic stimuli, apoptotic process, etc. KEGG signaling pathway involves lipids and atherosclerosis, PI3K-Akt signaling pathway and so on. Compared with the blank group, the model group rats showed weight loss, significant thymus atrophy, and a significant decrease in thymus index. The levels of ALT, AST, ALP, CREA, UREA, UA, TP and cGMP were significantly increased, while the levels of cAMP, ALB and cAMP/cGMP were significantly decreased. Compared with the model group, both the positive group and each treatment group showed an increase in thymus index, which significantly reduced the levels of ALT, AST, ALP, CREA, UREA, UA, TP and cGMP in the serum of rats, and significantly increased the levels of cAMP, ALB and cAMP/cGMP. Moreover, there were certain differences between the processed and raw products of LLF. Compared with the raw group, processed LLF showed better effects in ALT, ALB, UREA, TP, cAMP, cAMP/cGMP and other aspects.
Conclusions
The main active ingredients in LLF may participate in
中医证型（traditional Chinese medicine syndrome，简称ZHENG）是中医的一个基本概念。它概括了疾病在其发展的特定阶段的病理变化。肝肾阴虚证（LKYDS）是由阴阳失衡引起的一种病理诊断模式。女贞子（Ligustri Lucidi Fructus， LLF）是女贞子的干燥成熟果实。它有滋补肝肾的功效。以网络药理学为基础，筛选黄精治疗肝肾阴虚的有效成分，探讨其潜在靶点和作用机制。方法通过GeneCards和DisGeNET数据库获取疾病相关靶点，利用Venny 2.1.0软件获取组分与疾病交叉点的靶点。利用STRING和DAVID数据库分别对潜在靶点进行蛋白-蛋白相互作用（PPI）分析和GO功能和KEGG通路富集分析。利用微生物学平台进一步可视化生物过程和途径信息。将120只雄性SD大鼠随机分为空白组、模型组、原料组、加工产品组和阳性组进行体内实验。建立左甲状腺素钠所致肝肾阴虚模型，连续给药14 d。末次给药后测定胸腺指数、ALT、AST、ALP、TP、ALB、CREA、尿素、UA水平。结果sllf含有63个有效成分，511个成分靶点，1467个肝脏相关疾病靶点，164个潜在靶点，3571个肾脏相关疾病靶点，292个潜在靶点。氧化石墨烯功能富集涉及蛋白磷酸化的负调控、对外源刺激的反应、细胞凋亡过程等。KEGG信号通路涉及脂质与动脉粥样硬化、PI3K-Akt信号通路等。与空白组比较，模型组大鼠体重减轻，胸腺明显萎缩，胸腺指数明显下降。ALT、AST、ALP、CREA、尿素、UA、TP和cGMP水平显著升高，cAMP、ALB和cAMP/cGMP水平显著降低。与模型组比较，阳性组及各给药组大鼠胸腺指数升高，血清ALT、AST、ALP、CREA、尿素、UA、TP、cGMP水平显著降低，cAMP、ALB及cAMP/cGMP水平显著升高。此外，LLF的加工产品与原料产品之间也存在一定的差异。与生料组相比，经处理的LLF在ALT、ALB、尿素、TP、cAMP、cAMP/cGMP等方面均表现出更好的效果。结论LLF中的主要有效成分可能通过作用于AKT1、GAPDH、APP等核心靶点，参与炎症相关的信号通路和生物学功能，抑制炎症，减轻肝肾损伤，从而发挥保护肝肾阴虚的作用。
{"title":"Elucidating the Mechanism of Ligustri Lucidi Fructus in Treating Liver and Kidney Yin Deficiency Based on Network Pharmacology","authors":"Zhimin CHEN , Yunxiu JIANG , Mayijie CAO , Ye ZHOU , Xiaoli ZHU , Zhuolin JIA , Jie WU , Lingying YU , Changjiang HU","doi":"10.1016/j.cjac.2025.100554","DOIUrl":"10.1016/j.cjac.2025.100554","url":null,"abstract":"<div><h3>Background</h3><div>Traditional Chinese medicine (TCM) syndrome, also known as ZHENG, represents a fundamental concept in TCM. It summarizes the pathological changes of a disease at specific stages of its development. Liver and kidney Yin deficiency syndrome (LKYDS), one of a pathologic and diagnostic pattern caused by the imbalance of Yin and Yang. <em>Ligustri Lucidi Fructus</em> (LLF) is the dried mature fruit of <em>Ligustrum lucidum</em> Ait. It has the effects of nourishing the liver and kidneys. To screen the active ingredients of LLF for treating liver and kidney yin deficiency based on network pharmacology and to explore their potential targets and mechanisms.</div></div><div><h3>Methods</h3><div>We obtained disease-related targets through GeneCards and DisGeNET databases, and utilized Venny 2.1.0 to obtain targets at the intersection of components and diseases. Protein-protein interaction (PPI) analysis and GO function and KEGG pathway enrichment analysis were performed on the potential targets with the help of STRING and DAVID databases, respectively. To clarify the biological process and pathway information, which were further visualized by using the microbiology platform. 120 male SD rats were randomly divided into a blank group, a model group, a raw product group, a processed product group, and a positive group for <em>in vivo</em> experiments. A liver and kidney yin deficiency model induced by levothyroxine sodium was established and continuously administered for 14 days. After the last administration, measure the thymus index, as well as the levels of ALT, AST, ALP, TP, ALB, CREA, UREA, and UA.</div></div><div><h3>Results</h3><div>LLF contains to 63 active components, 511 component targets, 1467 liver-related disease targets, 164 potential targets, 3571 kidney-related disease targets, 292 potential targets. GO functional enrichment involves negative regulation of protein phosphorylation, response to xenobiotic stimuli, apoptotic process, etc. KEGG signaling pathway involves lipids and atherosclerosis, PI3K-Akt signaling pathway and so on. Compared with the blank group, the model group rats showed weight loss, significant thymus atrophy, and a significant decrease in thymus index. The levels of ALT, AST, ALP, CREA, UREA, UA, TP and cGMP were significantly increased, while the levels of cAMP, ALB and cAMP/cGMP were significantly decreased. Compared with the model group, both the positive group and each treatment group showed an increase in thymus index, which significantly reduced the levels of ALT, AST, ALP, CREA, UREA, UA, TP and cGMP in the serum of rats, and significantly increased the levels of cAMP, ALB and cAMP/cGMP. Moreover, there were certain differences between the processed and raw products of LLF. Compared with the raw group, processed LLF showed better effects in ALT, ALB, UREA, TP, cAMP, cAMP/cGMP and other aspects.</div></div><div><h3>Conclusions</h3><div>The main active ingredients in LLF may participate in","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100554"},"PeriodicalIF":1.2,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144329799","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}
Pub Date : 2025-05-06DOI: 10.1016/j.cjac.2025.100557
Sanjeevi PANDIYAN , Tiantian RUAN , Zhuheng ZHONG , Min YAO , Li WANG
All over the world, breast cancer is one of the most common cancers in women and is identified as the prevalent cause of death. Hence, the urgency of developing novel anti-breast cancer drugs for combating this deadly disease with potential efficiency is associated with current therapeutics. To address this issue, in our present work we collected recently analyzed 173 compounds from the scientific literature as much information as possible during 2021–2024 for the first time to elucidate the underlying molecular mechanisms associated with breast cancer via comprehensive analysis that integrates network pharmacology, molecular docking, molecular dynamics, and Molecular Mechanics with Generalized Born and Surface Area solvation (MM/GBSA). Molecular properties and drug-likeness were screened for obtained compounds to probe into the mechanism of action. The compound-target network, protein-protein interaction (PPI) network, Gene Ontology (GO) functional enrichment, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed with the aim of analyzing molecular mechanisms associated with breast cancer. Afterward, 12 potentially active compounds were carefully identified along with 192 common targets, including 8 pertinent core targets such as PIK3R1, PIK3CB, PIK3CA, PIK3CD, AKT1, AKT2, AKT3, and PTPN11. Molecular docking simulations revealed a robust score between AKT1-Capivasertib, PTPN11-Olaparib, PIK3R1-(1S)-2-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CA-(1S)-2-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CB-Capivasertib, AKT2-Ibuprofen Sodium, PIK3CD-Capivasertib and AKT3-N-(2-Hydroxyphenyl)-2-propylpentanamide complexes with strong binding interactions of 9.2353, 9.2016, 8.7742, 7.8234, 7.7083, 7.6387, 7.3778 and 6.6705, respectively. The key findings of outcome are corroborated by molecular dynamics simulation at 300 K for 200 ns to reinforce intermolecular mechanism between pertinent core targets and potential active compounds. In addition, overall free binding energy is calculated for eight complexes employing MM/GBSA, and the results indicate that Capivasertib has energetically favourable binding towards PIK3CD with binding free energy of −41.14 kcal/mol. Finally, the light of these results provides new insights into understanding the mechanism of action, including compounds, targets, potent biological processes, cellular components, molecular functions, and pathways involved that may represent an essential part of current breast cancer therapeutics.
{"title":"Elucidate molecular mechanisms of 173 compounds for potential breast cancer therapeutics: Insights through integrating network pharmacology, molecular docking and molecular dynamics simulation","authors":"Sanjeevi PANDIYAN , Tiantian RUAN , Zhuheng ZHONG , Min YAO , Li WANG","doi":"10.1016/j.cjac.2025.100557","DOIUrl":"10.1016/j.cjac.2025.100557","url":null,"abstract":"<div><div>All over the world, breast cancer is one of the most common cancers in women and is identified as the prevalent cause of death. Hence, the urgency of developing novel anti-breast cancer drugs for combating this deadly disease with potential efficiency is associated with current therapeutics. To address this issue, in our present work we collected recently analyzed 173 compounds from the scientific literature as much information as possible during 2021–2024 for the first time to elucidate the underlying molecular mechanisms associated with breast cancer via comprehensive analysis that integrates network pharmacology, molecular docking, molecular dynamics, and Molecular Mechanics with Generalized Born and Surface Area solvation (MM/GBSA). Molecular properties and drug-likeness were screened for obtained compounds to probe into the mechanism of action. The compound-target network, protein-protein interaction (PPI) network, Gene Ontology (GO) functional enrichment, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed with the aim of analyzing molecular mechanisms associated with breast cancer. Afterward, 12 potentially active compounds were carefully identified along with 192 common targets, including 8 pertinent core targets such as PIK3R1, PIK3CB, PIK3CA, PIK3CD, AKT1, AKT2, AKT3, and PTPN11. Molecular docking simulations revealed a robust score between AKT1-Capivasertib, PTPN11-Olaparib, PIK3R1-(1S)-2-(4-phenylmethoxyphenyl)-<em>N-</em>(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CA-(1S)-2-(4-phenylmethoxyphenyl)-<em>N-</em>(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CB-Capivasertib, AKT2-Ibuprofen Sodium, PIK3CD-Capivasertib and AKT3-<em>N-</em>(2-Hydroxyphenyl)-2-propylpentanamide complexes with strong binding interactions of 9.2353, 9.2016, 8.7742, 7.8234, 7.7083, 7.6387, 7.3778 and 6.6705, respectively. The key findings of outcome are corroborated by molecular dynamics simulation at 300 K for 200 ns to reinforce intermolecular mechanism between pertinent core targets and potential active compounds. In addition, overall free binding energy is calculated for eight complexes employing MM/GBSA, and the results indicate that Capivasertib has energetically favourable binding towards PIK3CD with binding free energy of −41.14 kcal/mol. Finally, the light of these results provides new insights into understanding the mechanism of action, including compounds, targets, potent biological processes, cellular components, molecular functions, and pathways involved that may represent an essential part of current breast cancer therapeutics.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100557"},"PeriodicalIF":1.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886813","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}
Pub Date : 2025-05-06DOI: 10.1016/j.cjac.2025.100556
Wei TIAN , Longhui LUO , Bingce WANG , Zhibo ZHAO , Chao KANG , Dongmei CHEN , Xiufang YAN , Youhua LONG
Pseudomonas syringae pv. actinidiae (Psa), the pathogen that causes bacterial canker disease in kiwifruit, has brought about substantial losses to the kiwifruit industry. Investigating the infection process at both the cellular and microscopic levels is of great significance for the formulation of effective control strategies against this disease. Thus, the establishment of appropriate chemical imaging analysis methods becomes essential. Confocal Raman microspectral imaging (CRMI), combined with chemometrics, provides an intuitive means to visualize and characterize the spatiotemporal changes of biopolymers in the cell walls of both healthy and infected kiwifruit stems. Raman spectra of different infected stems exhibit clustering effects in principal component analysis (PCA), and a classification model constructed using support vector machines (SVM) achieves an accuracy of 97 %. Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) is utilized to resolve spectral matrices and concentration profiles from raw Raman imaging signals. The reconstructed concentration data yields accurate molecular imaging maps of high-methylated pectin (HMP), low-methylated pectin (LMP), cellulose, hemicellulose, and lignin. The results indicate that, three days after Psa infection, the content of cellulose and HMP in the cell wall increases, while the changes in hemicellulose, lignin, and LMP are minimal. However, five days after infection, the contents of HMP, LMP, cellulose, hemicellulose, and lignin decrease significantly, resulting in the disruption of the cell-wall structure. The chemical imaging method proposed in this study shows great promise as an effective means for studying the bacterial infection process in kiwifruit stems at the cellular level.
{"title":"Raman imaging-chemometrics analysis of cell wall biopolymer dynamics in Pseudomonas syringae pv. actinidiae-infeicted kiwifruit stems","authors":"Wei TIAN , Longhui LUO , Bingce WANG , Zhibo ZHAO , Chao KANG , Dongmei CHEN , Xiufang YAN , Youhua LONG","doi":"10.1016/j.cjac.2025.100556","DOIUrl":"10.1016/j.cjac.2025.100556","url":null,"abstract":"<div><div><em>Pseudomonas syringae</em> pv. <em>actinidiae</em> (<em>Psa</em>), the pathogen that causes bacterial canker disease in kiwifruit, has brought about substantial losses to the kiwifruit industry. Investigating the infection process at both the cellular and microscopic levels is of great significance for the formulation of effective control strategies against this disease. Thus, the establishment of appropriate chemical imaging analysis methods becomes essential. Confocal Raman microspectral imaging (CRMI), combined with chemometrics, provides an intuitive means to visualize and characterize the spatiotemporal changes of biopolymers in the cell walls of both healthy and infected kiwifruit stems. Raman spectra of different infected stems exhibit clustering effects in principal component analysis (PCA), and a classification model constructed using support vector machines (SVM) achieves an accuracy of 97 %. Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) is utilized to resolve spectral matrices and concentration profiles from raw Raman imaging signals. The reconstructed concentration data yields accurate molecular imaging maps of high-methylated pectin (HMP), low-methylated pectin (LMP), cellulose, hemicellulose, and lignin. The results indicate that, three days after <em>Psa</em> infection, the content of cellulose and HMP in the cell wall increases, while the changes in hemicellulose, lignin, and LMP are minimal. However, five days after infection, the contents of HMP, LMP, cellulose, hemicellulose, and lignin decrease significantly, resulting in the disruption of the cell-wall structure. The chemical imaging method proposed in this study shows great promise as an effective means for studying the bacterial infection process in kiwifruit stems at the cellular level.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100556"},"PeriodicalIF":1.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685583","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}
Pub Date : 2025-05-06DOI: 10.1016/j.cjac.2025.100555
Feng ZHANG, Dongqiang SU
Psoriasis is an inflammatory immune skin disease with high incidence worldwide. As a traditional Chinese medicine (TCM), Huaier has a variety of pharmacological effects such as immune regulation and anti-inflammation. The aim of this study is to investigate the mechanism of action of Huaier on psoriasis and provide direction and basis for the treatment of psoriasis. Human keratinocyte (HaCaT) cells are frequently investigated as a target for psoriasis. Previous studies have found that Huaier can inhibit the proliferation and activity of HaCaT cells, and arrest the cell cycle of HaCaT cells in G1 phase, but the mechanism is still unclear. The aim of this study was to elucidate the role of Huaier in inhibiting the proliferation of HaCaT cells and to analyze its potential targets and molecular mechanisms. At different concentrations of Huaier, compared with the control group, Huaier significantly inhibited the proliferation and activity of HaCaT cells in a concentration-dependent manner (p < 0.05). The results of transcriptome sequencing analysis after Huaier treatment at IC50 concentration showed that Huaier significantly changed the expression of 103 genes in HaCaT cells and regulated 15 signaling pathways (p < 0.05). The results of correlation analysis showed that Huaier may regulate the IL-17 signaling pathway, which is important in the pathogenesis of psoriasis, by affecting the expression of key genes such as IL-6, ARRB1, CDH5, MYH11 and PPP3R1, and inhibit the activity of HaCaT cells, thus exerting a potential therapeutic effect on psoriasis.This will provide clues and directions for the treatment of psoriasis with TCM.
{"title":"Research on the mechanism of Huaier on psoriasis based on transcriptome sequencing analysis","authors":"Feng ZHANG, Dongqiang SU","doi":"10.1016/j.cjac.2025.100555","DOIUrl":"10.1016/j.cjac.2025.100555","url":null,"abstract":"<div><div>Psoriasis is an inflammatory immune skin disease with high incidence worldwide. As a traditional Chinese medicine (TCM), Huaier has a variety of pharmacological effects such as immune regulation and anti-inflammation. The aim of this study is to investigate the mechanism of action of Huaier on psoriasis and provide direction and basis for the treatment of psoriasis. Human keratinocyte (HaCaT) cells are frequently investigated as a target for psoriasis. Previous studies have found that Huaier can inhibit the proliferation and activity of HaCaT cells, and arrest the cell cycle of HaCaT cells in G1 phase, but the mechanism is still unclear. The aim of this study was to elucidate the role of Huaier in inhibiting the proliferation of HaCaT cells and to analyze its potential targets and molecular mechanisms. At different concentrations of Huaier, compared with the control group, Huaier significantly inhibited the proliferation and activity of HaCaT cells in a concentration-dependent manner (<em>p</em> < 0.05). The results of transcriptome sequencing analysis after Huaier treatment at IC50 concentration showed that Huaier significantly changed the expression of 103 genes in HaCaT cells and regulated 15 signaling pathways (<em>p</em> < 0.05). The results of correlation analysis showed that Huaier may regulate the IL-17 signaling pathway, which is important in the pathogenesis of psoriasis, by affecting the expression of key genes such as IL-6, ARRB1, CDH5, MYH11 and PPP3R1, and inhibit the activity of HaCaT cells, thus exerting a potential therapeutic effect on psoriasis.This will provide clues and directions for the treatment of psoriasis with TCM.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100555"},"PeriodicalIF":1.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685584","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}
Pub Date : 2025-05-06DOI: 10.1016/j.cjac.2025.100559
Yumiao HUANG , Shuna JIN , Rongzeng HUANG , Zhaoxiang ZENG , Zecai ZHAN , Hao YUAN , Dongru LI , Meizhu DAI , Wenjie WANG , Cheng CHEN
Belamcanda chinensis (BC) is a traditional Chinese herbal medicine with a long history of use. However, there are few studies investigating the variations in chemical composition between unprocessed and processed BC. This study aimed to identify the differential compounds present after the processing of BC and to establish a scientific basis for optimizing its processing technology and quality control. In this study, three types of processed BC products were prepared based on relevant literature and historical texts: water extract of rice-processed (RB), leaves of Phyllostachys bambusoides Sieb. et Zucc-processed (PB), and a combination of water extract of rice with leaves of Phyllostachys bambusoides Sieb. et Zucc-processed (RPB). Ultra performance liquid chromatography (UPLC) fingerprint analysis was performed on an Agilent 1290 liquid chromatograph to evaluate the similarity of the 10 principal flavonoids among different BC samples. Additionally, an untargeted metabolomics approach using ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was utilized to identify differential metabolites. Fingerprint analysis showed no significant differences in the 10 main flavonoids between unprocessed and processed samples. Untargeted metabolomics identified 85 differential metabolites, with 57, 60, and 63 metabolites detected in the RB, PB, and RPB processed groups, respectively. Compared with raw BC, the RB group showed increased levels of 16 metabolites and decreased levels of 41; the PB group exhibited 11 upregulated and 49 downregulated metabolites; while the RPB group demonstrated 15 elevated and 48 reduced metabolites. Among these processed groups, PB and RPB exhibited more similar metabolic profiles compared to RB. These findings represent the first systematic investigation into the chemical composition of processed BC, thereby addressing a critical gap in the existing research. Furthermore, they establish a scientific foundation for optimizing processing techniques and enhancing quality control, while also contributing to the modernization and reinterpretation of traditional processing theories.
{"title":"Chemical profiles changes in Belamcanda chinensis: A metabolomic analysis of crude and processed samples","authors":"Yumiao HUANG , Shuna JIN , Rongzeng HUANG , Zhaoxiang ZENG , Zecai ZHAN , Hao YUAN , Dongru LI , Meizhu DAI , Wenjie WANG , Cheng CHEN","doi":"10.1016/j.cjac.2025.100559","DOIUrl":"10.1016/j.cjac.2025.100559","url":null,"abstract":"<div><div><em>Belamcanda chinensis</em> (BC) is a traditional Chinese herbal medicine with a long history of use. However, there are few studies investigating the variations in chemical composition between unprocessed and processed BC. This study aimed to identify the differential compounds present after the processing of BC and to establish a scientific basis for optimizing its processing technology and quality control. In this study, three types of processed BC products were prepared based on relevant literature and historical texts: water extract of rice-processed (RB), leaves of <em>Phyllostachys bambusoides Sieb. et Zucc</em>-processed (PB), and a combination of water extract of rice with leaves of <em>Phyllostachys bambusoides Sieb. et Zucc</em>-processed (RPB). Ultra performance liquid chromatography (UPLC) fingerprint analysis was performed on an Agilent 1290 liquid chromatograph to evaluate the similarity of the 10 principal flavonoids among different BC samples. Additionally, an untargeted metabolomics approach using ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was utilized to identify differential metabolites. Fingerprint analysis showed no significant differences in the 10 main flavonoids between unprocessed and processed samples. Untargeted metabolomics identified 85 differential metabolites, with 57, 60, and 63 metabolites detected in the RB, PB, and RPB processed groups, respectively. Compared with raw BC, the RB group showed increased levels of 16 metabolites and decreased levels of 41; the PB group exhibited 11 upregulated and 49 downregulated metabolites; while the RPB group demonstrated 15 elevated and 48 reduced metabolites. Among these processed groups, PB and RPB exhibited more similar metabolic profiles compared to RB. These findings represent the first systematic investigation into the chemical composition of processed BC, thereby addressing a critical gap in the existing research. Furthermore, they establish a scientific foundation for optimizing processing techniques and enhancing quality control, while also contributing to the modernization and reinterpretation of traditional processing theories.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100559"},"PeriodicalIF":1.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694426","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}
Pub Date : 2025-05-06DOI: 10.1016/j.cjac.2025.100560
Fanjing KONG , Weiming ZHANG , Tianyu WU , Jingyi DAI , Ying XU , Tao SUN
Alzheimer’s disease (AD) is a chronic neurodegenerative disorder for which traditional Chinese medicine (TCM) has shown potential therapeutic advantages. This study aimed to explore the medication patterns and core herbal pairs used in the treatment of AD by integrating data mining, network pharmacology, and molecular docking techniques. Relevant literature on TCM interventions for AD was retrieved from five major databases, and core herbal pairs were identified. To further investigate the multi-target and multi-pathway mechanisms of these pairs and their key components, a comprehensive network was constructed. A core herbal pair—Acori Tatarinowii Rhizoma-Polygalae Radix was selected, and its component–target–pathway network was established. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were conducted to elucidate biological functions and signaling pathways, while molecular docking was performed to validate the interactions between key compounds and their targets. A total of 482 TCM formulas for AD were analyzed, identifying Acori Tatarinowii Rhizoma-Polygalae Radix as the most representative core pair. Its major active components, including phenylpropanoids (e.g., caffeic acid, β-asarone) and saponins (e.g., tenuigenin), were found to modulate inflammation, apoptosis, and synaptic plasticity through critical pathways such as MAPK and PI3K-Akt. Molecular docking demonstrated strong binding affinities between these key components and pivotal targets such as AKT1 and MAPK3. This study establishes a multi-layered framework, from big data analysis to functional validation of specific components, offering a clear pathway for investigating the structure-effect relationships in TCM. Furthermore, it proposes an innovative computational approach for analyzing the complex mechanisms of TCM, providing new insights into optimizing TCM formulations and developing novel drugs for AD.
{"title":"A network analysis framework for Traditional Chinese Medicine in treating Alzheimer’s disease: From core herbal pairs to key component networks","authors":"Fanjing KONG , Weiming ZHANG , Tianyu WU , Jingyi DAI , Ying XU , Tao SUN","doi":"10.1016/j.cjac.2025.100560","DOIUrl":"10.1016/j.cjac.2025.100560","url":null,"abstract":"<div><div>Alzheimer’s disease (AD) is a chronic neurodegenerative disorder for which traditional Chinese medicine (TCM) has shown potential therapeutic advantages. This study aimed to explore the medication patterns and core herbal pairs used in the treatment of AD by integrating data mining, network pharmacology, and molecular docking techniques. Relevant literature on TCM interventions for AD was retrieved from five major databases, and core herbal pairs were identified. To further investigate the multi-target and multi-pathway mechanisms of these pairs and their key components, a comprehensive network was constructed. A core herbal pair—Acori Tatarinowii Rhizoma-Polygalae Radix was selected, and its component–target–pathway network was established. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were conducted to elucidate biological functions and signaling pathways, while molecular docking was performed to validate the interactions between key compounds and their targets. A total of 482 TCM formulas for AD were analyzed, identifying Acori Tatarinowii Rhizoma-Polygalae Radix as the most representative core pair. Its major active components, including phenylpropanoids (e.g., caffeic acid, <em>β</em>-asarone) and saponins (e.g., tenuigenin), were found to modulate inflammation, apoptosis, and synaptic plasticity through critical pathways such as MAPK and PI3K-Akt. Molecular docking demonstrated strong binding affinities between these key components and pivotal targets such as AKT1 and MAPK3. This study establishes a multi-layered framework, from big data analysis to functional validation of specific components, offering a clear pathway for investigating the structure-effect relationships in TCM. Furthermore, it proposes an innovative computational approach for analyzing the complex mechanisms of TCM, providing new insights into optimizing TCM formulations and developing novel drugs for AD.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100560"},"PeriodicalIF":1.2,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654221","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}
The dried and matured pericarp of Citrus reticulata 'Chachi' (CRC), also known as Pericarpium Citri Reticulatae Chachiensis, is a traditional Chinese medicine renowned for its expectorant properties and extensively studied for its efficacy in alleviating cough and asthma symptoms. Ensuring the quality control of fresh CRC is crucial for its efficacy and safety. This study evaluated the quality and efficacy of CRC from the main production areas in Xinhui District. First, multi-wavelength fusion technology was employed to establish ultra high performance liquid chromatography (UHPLC) fingerprint analysis. Second, the in vitro antioxidant activity of fresh CRC peel samples was assessed using DPPH (2,2-diphenyl-1-picrylhydrazyl) and ABTS (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid)) scavenging assays. Additionally, grey relational analysis (GRA) and partial least squares (PLS) modeling were used to correlate fingerprint patterns with efficacy parameters. Eleven major flavonoid compounds and total flavonoids were quantified across 26 samples. Finally, technique for order preference by similarity to ideal solution (TOPSIS) analysis comprehensively evaluated the overall quality of fresh CRC peels from these production areas. The results demonstrated a high degree of similarity among the 26 samples, ranging from 0.850 to 0.997. Notably, 21 peaks were identified as significant contributors (variable importance in the projection (VIP) > 0.7), including hesperidin, didymin, 3′-demethylnobiletin, and demethylnobiletin. Furthermore, TOPSIS and entropy weight analysis indicated that Gujing, Daze, and Luokeng exhibited superior overall quality. This study provides scientific evidence to support quality control and efficacy evaluation of fresh CRC peels.
干燥成熟的柑桔果皮（CRC），又称柑桔果皮（Pericarpium Citri Reticulatae Chachiensis），是一种以祛痰特性而闻名的传统中药，其缓解咳嗽和哮喘症状的功效被广泛研究。确保新鲜CRC的质量控制对其有效性和安全性至关重要。本研究对新会区主产区结直肠癌的质量和疗效进行了评价。首先，采用多波长融合技术建立超高效液相色谱（UHPLC）指纹分析方法。其次，采用DPPH（2,2-二苯基-1-picrylhydrazyl）和ABTS （2,2 ' -azinobis（3-乙基苯并噻唑-6-磺酸））清除法评估新鲜CRC果皮样品的体外抗氧化活性。此外，采用灰色关联分析（GRA）和偏最小二乘（PLS）模型将指纹图谱与疗效参数进行关联。测定了26份样品中11种主要类黄酮化合物和总黄酮的含量。最后，采用TOPSIS （order preference technique by similarity to ideal solution）分析方法，对产区新鲜CRC果皮的整体质量进行综合评价。结果表明，26个样本的相似性在0.850 ~ 0.997之间，具有较高的相似性。值得注意的是，21个峰值被确定为显著贡献者(投影中的可变重要性（VIP） >；0.7)，包括橙皮苷、二甲苷、3′-去甲基皂素和去甲基皂素。TOPSIS和熵权分析表明，古井、大泽和罗坑的综合质量较优。本研究为鲜食结直肠癌果皮的质量控制和疗效评价提供了科学依据。
{"title":"Quality assessment and stoichiometric analysis of fresh Citrus reticulata ‘Chachi’ peels based on flavonoids spectrum, bioactivity, and ultra high performance liquid chromatography-fingerprint analysis","authors":"Yanyan MIAO , Ruifei MA , Zhanming TANG , Chao CHEN , Wensheng ZHANG","doi":"10.1016/j.cjac.2025.100552","DOIUrl":"10.1016/j.cjac.2025.100552","url":null,"abstract":"<div><div>The dried and matured pericarp of <em>Citrus reticulata</em> 'Chachi' (CRC), also known as <em>Pericarpium Citri Reticulatae</em> Chachiensis, is a traditional Chinese medicine renowned for its expectorant properties and extensively studied for its efficacy in alleviating cough and asthma symptoms. Ensuring the quality control of fresh CRC is crucial for its efficacy and safety. This study evaluated the quality and efficacy of CRC from the main production areas in Xinhui District. First, multi-wavelength fusion technology was employed to establish ultra high performance liquid chromatography (UHPLC) fingerprint analysis. Second, the <em>in vitro</em> antioxidant activity of fresh CRC peel samples was assessed using DPPH (2,2-diphenyl-1-picrylhydrazyl) and ABTS (2,2′-azinobis (3-ethylbenzothiazoline-6-sulfonic acid)) scavenging assays. Additionally, grey relational analysis (GRA) and partial least squares (PLS) modeling were used to correlate fingerprint patterns with efficacy parameters. Eleven major flavonoid compounds and total flavonoids were quantified across 26 samples. Finally, technique for order preference by similarity to ideal solution (TOPSIS) analysis comprehensively evaluated the overall quality of fresh CRC peels from these production areas. The results demonstrated a high degree of similarity among the 26 samples, ranging from 0.850 to 0.997. Notably, 21 peaks were identified as significant contributors (variable importance in the projection (VIP) > 0.7), including hesperidin, didymin, 3′-demethylnobiletin, and demethylnobiletin. Furthermore, TOPSIS and entropy weight analysis indicated that Gujing, Daze, and Luokeng exhibited superior overall quality. This study provides scientific evidence to support quality control and efficacy evaluation of fresh CRC peels.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 7","pages":"Article 100552"},"PeriodicalIF":1.2,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144203687","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}
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