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}
To investigate the mechanism of Radix Rehmanniae Praeparata (RRP) in treating blood deficiency syndrome (BDS) by analyzing the changes in chemical components before and after processing, and its effects on metabolomics and gut microbiota in BDS mice.
Methods
Ultra-high-performance liquid chromatographyquadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was employed to screen differential components before and after the processing of Radix Rehmanniae (RR). Pharmacodynamic studies were conducted to validate the therapeutic effects. Additionally, UPLC-Q-TOF-MS, headspace sampling-gas chromatography-mass spectrometry (HS-GC-MS), and 16sRNA sequencing were used to investigate the regulatory effects of RRP on metabolomics and the gut microbiota in BDS mice.
Results
The primary differential components identified were iridoids, phenylethanoid glycosides, sugars, benzaldehydes, and 5-hydroxymethylfurfural and its derivatives. RRP effectively ameliorated blood and energy metabolism in BDS mice. It regulates the biosynthesis pathway of unsaturated fatty acids, increases the abundance of Firmicutes to elevate butyric acid levels, and reduces the abundance of Bacteroidetes to downregulate acetic and propionic acid levels, thereby exerting therapeutic effects on BDS.
Conclusion
RRP attenuated the metabolic state of BDS mice by modulating metabolic pathways and gut microbiota balance, providing a scientific basis for its clinical application.
{"title":"Mechanisms of radix rehmanniae praeparata in treating blood deficiency: A study on chemistry, metabolomics, and gut microbiota","authors":"RuXi GAO, FanYi WANG, Xiang LIU, Chu YUAN, GuoShun SHAN","doi":"10.1016/j.cjac.2025.100548","DOIUrl":"10.1016/j.cjac.2025.100548","url":null,"abstract":"<div><h3>Objective</h3><div>To investigate the mechanism of Radix Rehmanniae Praeparata (RRP) in treating blood deficiency syndrome (BDS) by analyzing the changes in chemical components before and after processing, and its effects on metabolomics and gut microbiota in BDS mice.</div></div><div><h3>Methods</h3><div>Ultra-high-performance liquid chromatographyquadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was employed to screen differential components before and after the processing of Radix Rehmanniae (RR). Pharmacodynamic studies were conducted to validate the therapeutic effects. Additionally, UPLC-Q-TOF-MS, headspace sampling-gas chromatography-mass spectrometry (HS-GC-MS), and 16sRNA sequencing were used to investigate the regulatory effects of RRP on metabolomics and the gut microbiota in BDS mice.</div></div><div><h3>Results</h3><div>The primary differential components identified were iridoids, phenylethanoid glycosides, sugars, benzaldehydes, and 5-hydroxymethylfurfural and its derivatives. RRP effectively ameliorated blood and energy metabolism in BDS mice. It regulates the biosynthesis pathway of unsaturated fatty acids, increases the abundance of Firmicutes to elevate butyric acid levels, and reduces the abundance of Bacteroidetes to downregulate acetic and propionic acid levels, thereby exerting therapeutic effects on BDS.</div></div><div><h3>Conclusion</h3><div>RRP attenuated the metabolic state of BDS mice by modulating metabolic pathways and gut microbiota balance, providing a scientific basis for its clinical application.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 7","pages":"Article 100548"},"PeriodicalIF":1.2,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144154812","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 : 2025-04-16DOI: 10.1016/j.cjac.2025.100551
Junying WU , Qiong AN , Zhenggen LIAO , Yulin FENG , Wuliang YANG , Haifang CHEN , Wugang ZHANG
Hyperuricemia arises from an imbalance between uric acid production and excretion, resulting in elevated systemic uric acid levels. Consequently, therapeutic strategies targeting both production and excretion pathways offer a promising approach for managing hyperuricemia. TongFengTangSan (TFTS) has been frequently utilized as the Tibetan prescription in treating hyperuricemia or gout, and its anti-hyperuricemia effect has been confirmed in our previous study. However, the urate-lowering components still remain unclear. Therefore, an integrative strategy was constructed to screen potential urate-lowering components from TFTS by combination with affinity ultrafiltration, molecular docking and in vitro validation. In the present study, the main active fraction of TFTS with xanthine oxidase inhibitory effect was screened out by xanthine oxidase inhibitory assay. The potential ligands in main active fraction were identified by affinity ultrafiltration experiment combined with enzyme channel blocking technology and explored by ultra-high performance liquid chromatography-linear ion trap-Orbitrap mass spectrometry. Then, the screened ligands were further validated by in vitro xanthine oxidase inhibitory assay and molecular docking technique. Furthermore, the regulation effect on uric acid transporters of xanthine oxidase inhibitors was further evaluated by the over-expression of uric acid transporters in uric acid stimulated human Kidney-2 cell model by Western blot assay. In this study, the 60% ethanol-eluted fraction from the ethanol extract of TFTS was confirmed as the main fraction of TFTS with the best xanthine oxidase inhibitory effect. Three potential xanthine oxidase inhibitors were screened out from the 60% ethanol-eluted fraction, including 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose. Half maximal inhibitory concentration values of 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose for xanthine oxidase were 54.46, 15.91, 6.58 μg/mL, respectively. 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose were identified as mixed-type xanthine oxidase inhibitors. Additionally, these compounds demonstrated inhibitory effects on urate transporters 1 and glucose transporter 9. The combination strategy is suitable for screening active components with dual properties of inhibiting uric acid production and promoting uric acid excretion. 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose were identified as a potential urate-lowering drug and exhibited dual-target characteristics in uric acid metabolism.
{"title":"Screening of urate-lowering components in TongFengTangSan using an integrated strategy of affinity ultrafiltration, molecular docking and in vitro validation","authors":"Junying WU , Qiong AN , Zhenggen LIAO , Yulin FENG , Wuliang YANG , Haifang CHEN , Wugang ZHANG","doi":"10.1016/j.cjac.2025.100551","DOIUrl":"10.1016/j.cjac.2025.100551","url":null,"abstract":"<div><div>Hyperuricemia arises from an imbalance between uric acid production and excretion, resulting in elevated systemic uric acid levels. Consequently, therapeutic strategies targeting both production and excretion pathways offer a promising approach for managing hyperuricemia. TongFengTangSan (TFTS) has been frequently utilized as the Tibetan prescription in treating hyperuricemia or gout, and its anti-hyperuricemia effect has been confirmed in our previous study. However, the urate-lowering components still remain unclear. Therefore, an integrative strategy was constructed to screen potential urate-lowering components from TFTS by combination with affinity ultrafiltration, molecular docking and <em>in vitro</em> validation. In the present study, the main active fraction of TFTS with xanthine oxidase inhibitory effect was screened out by xanthine oxidase inhibitory assay. The potential ligands in main active fraction were identified by affinity ultrafiltration experiment combined with enzyme channel blocking technology and explored by ultra-high performance liquid chromatography-linear ion trap-Orbitrap mass spectrometry. Then, the screened ligands were further validated by <em>in vitro</em> xanthine oxidase inhibitory assay and molecular docking technique. Furthermore, the regulation effect on uric acid transporters of xanthine oxidase inhibitors was further evaluated by the over-expression of uric acid transporters in uric acid stimulated human Kidney-2 cell model by Western blot assay. In this study, the 60% ethanol-eluted fraction from the ethanol extract of TFTS was confirmed as the main fraction of TFTS with the best xanthine oxidase inhibitory effect. Three potential xanthine oxidase inhibitors were screened out from the 60% ethanol-eluted fraction, including 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose. Half maximal inhibitory concentration values of 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose for xanthine oxidase were 54.46, 15.91, 6.58 μg/mL, respectively. 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose were identified as mixed-type xanthine oxidase inhibitors. Additionally, these compounds demonstrated inhibitory effects on urate transporters 1 and glucose transporter 9. The combination strategy is suitable for screening active components with dual properties of inhibiting uric acid production and promoting uric acid excretion. 1,3,6-trigalloylglucose, 1,2,3,6-tetragalloylglucose and 1,2,3,4,6-pentagalloylglucose were identified as a potential urate-lowering drug and exhibited dual-target characteristics in uric acid metabolism.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 7","pages":"Article 100551"},"PeriodicalIF":1.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144170000","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 : 2025-04-16DOI: 10.1016/j.cjac.2025.100547
Sha ZHANG , Kemeng CAO , Peipei ZHAO , Yuanyuan WANG , Qiuyue XU , Bin YUAN , Mingchen JIANG
Background
Respiratory syncytial virus (RSV) is one of the leading pathogens associated with hospitalization for childhood pneumonia and is associated with substantial morbidity and fatality among young children and infants. There are no specific antiviral treatments for RSV infections. Kaempferol, a flavonoid present in traditional Chinese medicines, possesses antiviral activity and may affect RSV-induced lung inflammation; however, this relationship remains unclear.
Methods
We employed network pharmacology to forecast the mechanism of kaempferol in the treatment of RSV pneumonia, and used gas chromatography-mass spectrometry (GC-MS) to examine the metabolic profiles in serum. We then integrated the analysis of differential metabolites with potential targets using MetScape and assessed the interactions between kaempferol and the key targets through molecular docking. Molecular biology experiments confirmed these predictions.
Results
Our results demonstrated that kaempferol alleviated RSV-induced lung inflammation, inhibited viral replication, and reduced lung damage, possibly by modulating the JAK-STAT signaling pathway. Kaempferol primarily alleviates metabolic disorders by targeting amino acid metabolism. Molecular docking analysis indicated a strong binding affinity of kaempferol for AKT1, CASP3, SRC, EGFR, STAT1, and IL-2.
Conclusion
Kaempferol ameliorated the metabolic disruptions caused by RSV in the amino acid metabolism, via the JAK-STAT signaling cascade and mitigated the inflammatory response associated with RSV infection. This study not only provides foundational data for the broad application of kaempferol in anti-RSV research but also offers novel insights into the exploration of therapeutic mechanisms for RSV infections.
{"title":"Unveiling the mechanism of kaempferol in RSV-induced lung inflammation through metabolomics and network pharmacology","authors":"Sha ZHANG , Kemeng CAO , Peipei ZHAO , Yuanyuan WANG , Qiuyue XU , Bin YUAN , Mingchen JIANG","doi":"10.1016/j.cjac.2025.100547","DOIUrl":"10.1016/j.cjac.2025.100547","url":null,"abstract":"<div><h3>Background</h3><div>Respiratory syncytial virus (RSV) is one of the leading pathogens associated with hospitalization for childhood pneumonia and is associated with substantial morbidity and fatality among young children and infants. There are no specific antiviral treatments for RSV infections. Kaempferol, a flavonoid present in traditional Chinese medicines, possesses antiviral activity and may affect RSV-induced lung inflammation; however, this relationship remains unclear.</div></div><div><h3>Methods</h3><div>We employed network pharmacology to forecast the mechanism of kaempferol in the treatment of RSV pneumonia, and used gas chromatography-mass spectrometry (GC-MS) to examine the metabolic profiles in serum. We then integrated the analysis of differential metabolites with potential targets using MetScape and assessed the interactions between kaempferol and the key targets through molecular docking. Molecular biology experiments confirmed these predictions.</div></div><div><h3>Results</h3><div>Our results demonstrated that kaempferol alleviated RSV-induced lung inflammation, inhibited viral replication, and reduced lung damage, possibly by modulating the JAK-STAT signaling pathway. Kaempferol primarily alleviates metabolic disorders by targeting amino acid metabolism. Molecular docking analysis indicated a strong binding affinity of kaempferol for AKT1, CASP3, SRC, EGFR, STAT1, and IL-2.</div></div><div><h3>Conclusion</h3><div>Kaempferol ameliorated the metabolic disruptions caused by RSV in the amino acid metabolism, via the JAK-STAT signaling cascade and mitigated the inflammatory response associated with RSV infection. This study not only provides foundational data for the broad application of kaempferol in anti-RSV research but also offers novel insights into the exploration of therapeutic mechanisms for RSV infections.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 7","pages":"Article 100547"},"PeriodicalIF":1.2,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108259","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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