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A rapid analysis method to discover antioxidant active components and mechanisms in soybean:untargeted metabolomics combined with network pharmacology and spectrum-effect relationship-component knockout-identification techniques 认领 引用
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作者 Xuqiang Liu Xinjing Meng +3 位作者 Dongqi Liu Junshang Liu Mengqi Lan Wenyi Kang 《Food Science and Human Wellness》 SCIE CAS CSCD 2025年第9期3753-3763,共11页
Soybean is widely used in diets,and numerous reports have highlighted its antioxidant properties.However,constructing a methodology for rapid identifying and predicting a series of antioxidant active ingredients in So... Soybean is widely used in diets,and numerous reports have highlighted its antioxidant properties.However,constructing a methodology for rapid identifying and predicting a series of antioxidant active ingredients in Soybean presents certain challenges.Therefore,we introduced the spectrum-effect relationship-ingredient knockout identification technique to identify a series of antioxidant active ingredients in soybean.By combining untargeted metabolomics with network pharmacology,we predicted the antioxidant active ingredients and their target sites.We successfully identified 4 antioxidant active compounds(daidzein,genistein,daidzein,and glycitin)and 10 corresponding antioxidant targets(epidermal growth factor receptor(EGFR),estrogen receptor 1(ESR1),steroid receptor coactivator(SRC),tumor necrosis factor(TNF),kinase insert domain receptor(KDR),AKT serinehreonine kinase 1(AKT1),growth factor receptor bound protein 2(GRB2),signal transducer and activator of transcription1(STAT1),mitogen-activated protein kinase 8(MAPK8),B-cell lymphoma-2(BCL2))by our analysis.The validation results from cell experiments revealed that glycitin exhibited the best antioxidant activity and significantly influenced the expression of EGFR and the proteins associated with nuclear factor erythroid 2-related factor 2/NAD(P)H quinone dehydrogenase 1(NRF2/NQO1)signaling pathways.These findings were consistent with the predicted outcomes and were further confirmed in a zebrafish model.It suggests that glycitin may exert antioxidant effects by regulating the expression of EGFR,NRF2,and NQO1 proteins.The results demonstrate that a rapid analytical method for determining antioxidant activity was established. 展开更多
关键词 Soybean Antioxidant Metabolomics Network pharmacology Spectrum-Effect relationship
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Spectrum-effect relationship of immunologic activity of Ganoderma lucidum by UPLC-MS/MS and component knock-out method 认领 引用 被引量：10
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作者 Changqin Li Yiping Cui +5 位作者 Jie Lu Lijun Meng Changyang Ma Zhenhua Liu Yan Zhang Wenyi Kang 《Food Science and Human Wellness》 SCIE CAS CSCD 2021年第3期278-288,共11页
This study was designed to elucidate the immunoregulation of Ganoderma lucidum.HPLC fingerprint and spectrum-effect relationship of G.lucidum were established to predict the active compounds and BP neural network mode... This study was designed to elucidate the immunoregulation of Ganoderma lucidum.HPLC fingerprint and spectrum-effect relationship of G.lucidum were established to predict the active compounds and BP neural network model was established to predict the efficacy.Then the target compounds were identified by high resolution mass spectrometry.The results indicated that there are both enhanced immunity and immunosuppressive components in G.lucidum.BP neural network was trained with the common peak area and immune effi cacy index of G.lucidum fi ngerprint as samples,and a combined evaluation system of G.lucidum fi ngerprint effi cacy was established.The correlation coeffi cient R of BP network model was 0.98643,and the error of pharmacodynamic prediction results was in the ideal range.Eight compounds were identifi ed by high resolution mass spectrometry.The compounds related to immune activity in G.lucidum were determined in this study. 展开更多
关键词 Ganoderma lucidum RAW 264.7 cell Spectrum-effect relationships Component knock-out BP neural network
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Screening hepatoprotective effective components of Lonicerae japonica Flos based on the spectrum-effect relationship and its mechanism exploring 认领 引用 被引量：10
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作者 Song Wang Lin Yang +4 位作者 Ajiao Hou Songtao Liu Liu Yang Haixue Kuang Hai Jiang 《Food Science and Human Wellness》 SCIE CAS CSCD 2023年第1期283-294,共12页
Lonicerae japonicae Flos(LF)is a kind of healthcare food with hepatoprotective function.This study was designed to explore the spectrum-effect relationships between UPLC fingerprints and the hepatoprotective effects o... Lonicerae japonicae Flos(LF)is a kind of healthcare food with hepatoprotective function.This study was designed to explore the spectrum-effect relationships between UPLC fingerprints and the hepatoprotective effects of LF.Fingerprints of ten batches of LF were established by UPLC-PDA.The inhibitory levels of AST and ALT were used as pharmacological indexes,and secoxyloganin,isochlorogenic acid A and isochlorogenic acid C were screened as hepatoprotective active compounds by grey relational analysis(GRA)and partial least squares regression analysis(PLSR).Caspase-3 was obtained by network pharmacology as a key target of hepatoprotective active compounds.Molecular docking is used to explore the interaction between small molecules and proteins.This work provided a general model of the combination of UPLC-PDA and hepatoprotective effect to study the spectrum-effect relationship of LF,which can be used to considerable methods and insight for the fundamental research of the material basis of similar healthcare food. 展开更多
关键词 Lonicerae japonicae Flos Hepatoprotective effect Spectrum-effect relationship Molecular docking Mechanism
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The spectrum-effect relationship——a rational approach to screening effective compounds, reflecting the internal quality of Chinese herbal medicine 认领 引用 被引量：39
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作者 ZHU Chun-Sheng LIN Zhi-Jian +2 位作者 XIAO Ming-Liang NIU Hong-Juan ZHANG Bing 《Chinese Journal of Natural Medicines》 SCIE CAS CSCD 2016年第3期177-184,共8页
Since the chromatographic fingerprint was introduced, it has been accepted by many countries to assess the quality and authenticity of Chinese herbal medicine （CHM）. However, solely using the chromatographic fingerp... Since the chromatographic fingerprint was introduced, it has been accepted by many countries to assess the quality and authenticity of Chinese herbal medicine （CHM）. However, solely using the chromatographic fingerprint to assay numerous chemicals is not suitable for the assessment of the whole internal quality and pharmacodynamics of CHM. Consequently, it is necessary to develop a rational approach to connecting the chromatographic fingerprint with effective components to assess the internal quality of CHM. For this purpose, a spec^tun-effect relationship theory was proposed and accepted as a new method for the assessment of CHM because of its potential use to screen effective components from CHM. In this paper, we systematically reviewed the application of the spectrum-effect relationship theory in the research of CHM, including research mentality, different chromatographic analysis techniques, data processing technologies, and structure determination. 展开更多
关键词 Chinese herbal medicine Chromatographic fingerprint Spectrum-effect relationship
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Spectrum-effect relationship between HPLC fingerprints and bioactive components of Radix Hedysari on increasing the peak bone mass of rat 认领 引用 被引量：7
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作者 Xin-Yue Chen San-Hu Gou +2 位作者 Zhi-Qiang Shi Zhi-Yuan Xue Shi-Lan Feng 《Journal of Pharmaceutical Analysis》 SCIE CAS CSCD 2019年第4期266-273,共8页
The traditional Chinese medicine of Radix Hedysari plays an important role in invigorating gas for ascending, benefiting blood for promoting production of fluid, and promoting circulation for removing obstruction in c... The traditional Chinese medicine of Radix Hedysari plays an important role in invigorating gas for ascending, benefiting blood for promoting production of fluid, and promoting circulation for removing obstruction in collaterals, which is consistent with the principle of treatment for osteoporosis. This study is designed to investigate the bioactive components on increasing peak bone mass (PBM) by exploring the spectrum-effect relationship between chromatography fingerprints and effect. Multiple indicators are selected to evaluate the pharmacological activity. In fingerprints, 21 common peaks are obtained, five of which are identified. Furthermore, gray relational analysis (GRA) is a quantitative method of gray system theory and is used to describe the correlation degree of common peaks and pharmacological activities with relational value. 21 components are then divided into three different regions, of which ononin and calycosin play an extremely significant role in increasing PBM. In addition, factor analysis and hierarchical cluster analysis (HCA) are used to screen the optimal producing area for Radix Hedysari. This provides a comprehensive and efficient method to improve the quality evaluation of Radix Hedysari, confirming the bioactive components for PBM-enhancement and further develop its medicinal value. 展开更多
关键词 Factor analysis Gray relational analysis Hierarchical cluster analysis Peak bone mass Radix Hedysari Spectrum-effect relationship
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Spectrum-Effect Relationship Between High Performance Liquid Chromatography Fingerprints and Anticoccidial Activities of a Compound Chinese Medicine 认领 引用 被引量：6
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作者 XIAO Sui FEI Chen-zhong +3 位作者 ZHANG Li-fang ZHENG Wen-li ZHANG Ke-yu XUE Fei-qun 《Journal of Integrative Agriculture》 SCIE CAS CSCD 2014年第5期1082-1089,共8页
Quality control and screening of active substances in traditional Chinese medicines have been performed using fingerprint analysis.The spectrum-effect relationship between chromatography fingerprints and efficacy of h... Quality control and screening of active substances in traditional Chinese medicines have been performed using fingerprint analysis.The spectrum-effect relationship between chromatography fingerprints and efficacy of herbal drugs is considered as a potentially useful method for determining active ingredients in complex mixtures.The study was designed to develop a method for determining the bioactive components of a compound Chinese medicine called Tiefeng based on spectrum-effect relationships between high-performance liquid chromatography(HPLC)fingerprints and anticoccidial activities.Four peaks of the established HPLC fingerprint indicate the main bioactive components of this medicine.In addition,pharrnacodynamic atlas was defined and used to assess the anticoccidial activity of Tiefeng from different sources for the first time.We found that the level of anticoccidial activity of Tiefeng was consistent with the degree of similarity between the pharmacodynamic atlas and chromatogram of any sample.Furthermore,effect of this medicine was related with the main active constituents,along with the origin and the harvesting time. 展开更多
关键词 herb medicine fingerprint anticoccidial index spectrum-effect relationship
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Screening out key organic acids for inducing diarrhea in fermented blueberry wine based on the spectrum-effect relationship 认领 引用
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作者 Wenwen Zeng Baoting Liu +2 位作者 Yuwen Ding Xianhong Ao Qiang Yu 《Food Quality and Safety》 SCIE CAS CSCD 2026年第1期270-281,共12页
Fermented blueberry wine(BW)contains organic acids that may contribute to gastrointestinal discomfort,but the specific compounds responsible for diarrhea remain unclear.This study aimed to identify the key diarrhea-in... Fermented blueberry wine(BW)contains organic acids that may contribute to gastrointestinal discomfort,but the specific compounds responsible for diarrhea remain unclear.This study aimed to identify the key diarrhea-inducing organic acids by establishing a spectrum-effect relationship between chemical composition and biological activity.Ultra-high performance liquid chromatography(UHPLC)analysis revealed eight major organic acids in BW,with quinic acid predominating.Eight anion-exchange resin pretreatments combined with UHPLC-diode array detector successfully characterized the organic acid profiles of BW.Subsequent studies in mice demonstrated that resin treatment significantly alleviated BW-induced diarrhea in mice,reducing the diarrhea index and attenuating intestinal propulsion.Histopathological and biochemical analyses demonstrated restored intestinal integrity,improved gut barrier function,and normalized serum electrolytes,confirming that organic acids are the causative agents.Further spectrum-effect relationship was established through grey relational,orthogonal partial least squares,and Spearman rank correlation analysis,revealing quinic acid as exhibiting the strongest positive correlation with diarrhea incidence.The findings suggest that quinic acid is a primary contributor to diarrheal effects observed in BW.This study provides critical insights into regulating components in BW production to mitigate adverse gastrointestinal effects and a methodological foundation for material basis research in functional foods. 展开更多
关键词 fermented blueberry wine diarrhea organic acids spectrum-effect relationship
三七及其炮制品HPLC指纹图谱与体外抗氧化活性的谱效关系研究 认领 引用 被引量：1
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作者 唐林 鹿爱娟 +4 位作者 胡超 李海英 高元航 李昊 杨磊 《天然产物研究与开发》 CAS CSCD 北大核心 2026年第1期1-12,共12页
分析不同炮制三七的HPLC指纹图谱与体外抗氧化活性差异,并进行谱效关系研究。采用HPLC法建立36批次不同炮制三七(三七、蒸三七、油炸三七)的指纹图谱并对主要特征峰进行HPLC-Q-TOF-MS分析,结合主成分分析(principal component analysis,... 分析不同炮制三七的HPLC指纹图谱与体外抗氧化活性差异,并进行谱效关系研究。采用HPLC法建立36批次不同炮制三七(三七、蒸三七、油炸三七)的指纹图谱并对主要特征峰进行HPLC-Q-TOF-MS分析,结合主成分分析(principal component analysis,PCA)、层次聚类分析(hierarchical clustering analysis,HCA)、偏最小二乘回归分析(partial least squares regression,PLSR)对其进行质量评价并筛选差异标志物;通过DPPH自由基清除能力、FRAP总抗氧化能力和ABTS自由基清除能力测定评价其抗氧化活性;运用PLSR和皮尔逊(Pearson)分析三七及其炮制品化学成分与抗氧化活性的谱效关系。36批次不同炮制三七HPLC指纹图谱共37个特征峰,其中对33个特征峰进行了指认。PCA、HCA、PLSR将三七及其炮制品分为3类,并筛选出13个差异标志物。三七炮制后抗氧化活性显著增强,且抗氧化活性油炸三七>蒸三七>三七。6个特征性成分与三七抗氧化活性关联较大,包括麦芽三糖、人参皂苷Rh4、人参皂苷F2、人参皂苷Rg2、人参皂苷Rk1、人参皂苷Rg5。本研究建立了基于化学成分和抗氧化活性的不同炮制三七质量评价模式,为阐明三七及其炮制品抗氧化活性成分及质量控制提供参考。 展开更多
关键词 三七 炮制 抗氧化 谱效关系 指纹图谱
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Identification of anti-inflammatory components in Panax ginseng of Sijunzi Decoction based on spectrum-effect relationship 认领 引用 被引量：13
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作者 Hong Kan Dongxue Zhang +5 位作者 Weijia Chen Shihan Wang Zhongmei He Shifeng Pang Shuai Qu Yingping Wang 《Chinese Herbal Medicines》 CAS 2023年第1期123-131,共9页
Objective: This study aimed to identify the main medicinal active components of Panax ginseng(P. ginseng) in the compatibility environment of clinical application. For this purpose, the anti-inflammatory ingredients o... Objective: This study aimed to identify the main medicinal active components of Panax ginseng(P. ginseng) in the compatibility environment of clinical application. For this purpose, the anti-inflammatory ingredients of P. ginseng were investigated based on its therapeutic effect in Sijunzi Decoction(SJD) which is a widely used traditional Chinese formula.Methods: The fingerprints of 10 batches of SJD consisting of different sources of P. ginseng were established by UPLC technique to investigate the chemical components. At the same time, the antiinflammatory effects of these components were evaluated by dextran sulfate sodium-induced ulcerative colitis mouse model. Grey relational analysis was applied to explore the correlation degree between fingerprints and anti-inflammatory effects in SJD. Lipopolysaccharide-stimulated RAW264.7 murine macrophages were established to evaluate the anti-inflammatory action of the screened effective substances of P. ginseng.Results: According to grey relational analysis, notoginsenoside R1, ginsenoside Rg2 and ginsenoside Rb3of P. ginseng were the major anti-inflammatory contributions in SJD. They had been proven to be closely associated with the anti-inflammatory process of SJD and displayed a close effect compared with SJD by LPS-stimulated RAW264.7 murine macrophages.Conclusion: Our work provides a general strategy for exploring the pharmacological ingredients of P. ginseng in traditional Chinese formulas which is beneficial for establishing the quality standards of traditional herbs in traditional Chinese medicine prescription based on their clinical therapeutic effect. 展开更多
关键词 anti-inflammation ginsenosides Panax ginseng C.A.Mey Sijunzi Decoction spectrum-effect relationship ulcerative colitis
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基于谱效-毒关系探讨川楝子醋炙减毒增效物质基础 认领 引用 被引量：1
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作者 牛乐 张雨 +2 位作者 范蒙蒙 李红伟 李凯 《中华中医药学刊》 CAS CSCD 北大核心 2026年第1期72-76,I0008,共5页
目的基于谱效关系和谱毒关系探讨川楝子醋炙减毒增效机理,为其进一步开发利用提供参考。方法采用UPLC双波长测定法,建立川楝子生品及醋炙品指纹图谱,结合主成分分析和偏最小二乘法分析评价川楝子醋炙前后成分变化;以二甲苯致耳肿胀为炎... 目的基于谱效关系和谱毒关系探讨川楝子醋炙减毒增效机理,为其进一步开发利用提供参考。方法采用UPLC双波长测定法,建立川楝子生品及醋炙品指纹图谱,结合主成分分析和偏最小二乘法分析评价川楝子醋炙前后成分变化;以二甲苯致耳肿胀为炎症模型,以炎症抑制率为指标考察川楝子醋炙前后抗炎活性;以血清中总胆汁酸(TBA)、谷草转氨酶(AST)、谷丙转氨酶(ALT)、碱性磷酸酶(ALP)的含量为指标考察川楝子醋炙前后肝毒性作用;采用灰色关联度法考察分析川楝子醋炙前后指纹图谱与抗炎作用和肝毒性的相关性。结果指纹图谱研究显示,生品与醋炙品在210、254 nm波长下分别共匹配16个和13个共有峰;采用主成分分析可将生川楝子与醋川楝子明显区分,采用正交偏最小二乘-判别分析筛选出醋炙前后共13个差异性成分。谱效关系结果显示川楝素、阿魏酸、芦丁、异槲皮苷是抗炎作用关联度较大的化学成分,谱毒关系结果显示川楝素是与肝毒性关联度最大的化学成分。结论川楝子醋炙后可有效降低肝毒性,并增强抗炎活性,川楝子醋炙减毒增效与川楝素、阿魏酸、芦丁、异槲皮苷的成分变化有关,这为川楝子醋炙品的临床应用提供依据。 展开更多
关键词 川楝子 醋炙 指纹图谱 化学模式识别 谱效-毒关系 抗炎作用 肝毒性
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罗布麻叶HPLC指纹图谱及降脂活性的谱效关系研究 认领 引用 被引量：1
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作者 王洋洋 靳雅 +4 位作者 陈嘉媛 丁茂鹏 信小兵 梁丹丹 杨英来 《中南药学》 CAS 2026年第1期143-149,共7页
目的建立罗布麻叶提取物的指纹图谱,并研究其与降脂作用的谱效关系。方法采用高效液相色谱(HPLC)法建立罗布麻叶的指纹图谱,利用《中药色谱指纹图谱相似度评价系统》(2012A版)建立指纹图谱,并进行相似度评价、共有峰的指认。以高脂饲料... 目的建立罗布麻叶提取物的指纹图谱,并研究其与降脂作用的谱效关系。方法采用高效液相色谱(HPLC)法建立罗布麻叶的指纹图谱,利用《中药色谱指纹图谱相似度评价系统》(2012A版)建立指纹图谱,并进行相似度评价、共有峰的指认。以高脂饲料复制大鼠高脂血症模型考察罗布麻叶提取物的降脂作用,并通过灰色关联度分析方法和偏最小二乘分析方法对其共有峰与降脂活性进行谱效关系研究。结果10批罗布麻叶的指纹图谱中确定了26个共有峰,指认其中8种化学成分,大部分批次罗布麻叶药材的相似度>0.95。降脂实验显示,罗布麻叶醇提物可显著降低高脂血症大鼠血清总胆固醇(TC)、三酰甘油(TG)、低密度脂蛋白胆固醇(LDL-C)水平,部分批次升高HDL-C水平,肝指数、脾指数显著降低,肾指数无明显变化,表明罗布麻叶醇提物能改善高脂血症大鼠脂代谢紊乱及肝脾功能损伤。灰色关联度结果显示11个共有峰与降脂活性之间的关联度>0.8,均具有较高的关联性。偏最小二乘结果显示12个共有峰对降脂活性较大的VIP值(VIP>1),13个共有峰与降脂活性相关性较大。将两种方法比较取交集,结果10个共有峰被认为是罗布麻叶中主要的降脂谱效相关成分。结论10批罗布麻叶提取物成分相似度较高,但各成分的含量差异明显。各批次的罗布麻叶均具有较好的降脂活性,其降脂作用是其内部多个化合物协同作用的结果。本研究筛选出了罗布麻叶降脂作用的有效成分群,为罗布麻叶的降脂作用的药效物质基础研究提供理论依据。 展开更多
关键词 罗布麻叶 指纹图谱 灰色关联度分析 偏最小二乘分析 谱效关系
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基于谱效关系的黄连不同方法提取物抑菌作用物质基础初步研究 认领 引用 被引量：1
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作者 倪晓霞 陈巧秀 +1 位作者 杨育儒 曹毅祥 《药学实践与服务》 CAS 2026年第2期80-84,共5页
目的 建立黄连提取物的高效液相色谱法(HPLC)指纹图谱及其体外抑制金黄色葡萄球菌作用的谱-效关系,为探索黄连抑菌作用的药效物质基础提供依据。方法 分别以60%乙醇、1%盐酸甲醇以及水为提取溶剂,采用超声、加热回流以及浸泡等提取方法... 目的 建立黄连提取物的高效液相色谱法(HPLC)指纹图谱及其体外抑制金黄色葡萄球菌作用的谱-效关系,为探索黄连抑菌作用的药效物质基础提供依据。方法 分别以60%乙醇、1%盐酸甲醇以及水为提取溶剂,采用超声、加热回流以及浸泡等提取方法制备9种黄连提取物;建立提取物HPLC指纹图谱;以金黄色葡萄球菌为对象,根据培养基微量稀释法,采用酶标仪测定吸光度,计算抑菌率;运用灰色关联分析法(GRA)对谱-效数据进行关联分析。结果 建立9种黄连提取物的HPLC指纹图谱,确定9个共有特征指纹峰,通过对照品对比指认其中5个峰;GRA分析显示:9个共有峰成分与抑菌作用的关联度均在0.559 1~0.803 3之间;其中3号峰、8号峰(盐酸巴马汀)、9号峰(盐酸小檗碱)为正相关,其中9号峰(盐酸小檗碱)的相关度最高,其关联度值为0.803 3。结论 通过对黄连提取物谱-效关系进行研究,以盐酸小檗碱为主的生物碱类物质可能是黄连抑制金黄色葡萄球菌的主要药效物质基础。 展开更多
关键词 黄连 谱-效关系研究 药效物质基础 抑菌作用 金黄色葡萄球菌
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川滇地区地震动傅里叶幅值谱预测模型 认领 引用 被引量：1
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作者 任叶飞 刘霜霜 +4 位作者 郭文轩 刘也 王宏伟 师黎静 温瑞智 《地球物理学报》 SCIE EI CAS CSCD 北大核心 2026年第6期2573-2587,共15页
针对我国尚未建立适用的傅里叶幅值谱预测模型,基于中国强震动记录Flatfile数据集,考虑震源效应、传播路径和场地条件的影响,利用随机效应方法回归建立了川滇地区水平向傅里叶有效幅值谱(EAS)预测模型.模型适用条件为:频段0.25~40.0 Hz... 针对我国尚未建立适用的傅里叶幅值谱预测模型,基于中国强震动记录Flatfile数据集,考虑震源效应、传播路径和场地条件的影响,利用随机效应方法回归建立了川滇地区水平向傅里叶有效幅值谱(EAS)预测模型.模型适用条件为:频段0.25~40.0 Hz、断层距0~300 km、震级3.0~7.0.残差分析表明,模型整体拟合效果良好,基本上不存在系统偏差;受场地反应变化的影响,高频EAS的随机不确定性较大;EAS的不确定性存在区域性差异,主要受场地效应主导.与BA18模型相比,本文模型预测的EAS在小震较高频率时偏高,在大震低频时偏低;而与SA23模型在较大震级时基本一致,但本文模型在小震高频时预测EAS偏高.与这两个模型对比发现,我国川滇地区的小震EAS高频相对美国加州地区和法国都相对丰富,大震EAS低频较美国加州地区相对缺乏,表明EAS存在显著区域依赖性,应针对不同地区构建各自适用的区域预测模型.本文研究工作可为我国其他地区发展EAS预测模型提供技术参考途径. 展开更多
关键词 傅里叶有效幅值谱 地震动模型 随机效应回归 残差分析
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基于谱效关系分析牡丹皮炭止血活性成分 认领 引用 被引量：1
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作者 梁清光 林希光 孟江 《中国实验方剂学杂志》 CAS CSCD 北大核心 2026年第4期183-190,共8页
目的:基于牡丹皮炭指纹图谱与止血药效之间的谱效关系,寻找牡丹皮炭的主要止血活性成分,为明确牡丹皮炭止血活性成分提供依据。方法:采用超高效液相色谱-四极杆-静电场轨道阱高分辨质谱法(UPLC-Q-Orbitrap MS/MS)建立16批牡丹皮炭水提... 目的:基于牡丹皮炭指纹图谱与止血药效之间的谱效关系,寻找牡丹皮炭的主要止血活性成分,为明确牡丹皮炭止血活性成分提供依据。方法:采用超高效液相色谱-四极杆-静电场轨道阱高分辨质谱法(UPLC-Q-Orbitrap MS/MS)建立16批牡丹皮炭水提液的指纹图谱,确定共有峰。采用半自动凝血分析仪测定16批样品的体外凝血活性指标活化部分凝血活酶时间(APTT)。综合运用灰色关联度分析(GRA)、Pearson相关性分析及偏最小二乘回归分析(PLSR)筛选潜在的止血活性成分。对筛选出的活性成分,进一步通过体外凝血三项实验检测APTT、凝血酶原时间(PT)、凝血酶时间(TT),斑马鱼脑出血模型评价止血率及实时荧光定量聚合酶链式反应(Real-time PCR)检测凝血因子Ⅹ(FⅩ)mRNA表达水平,进行多维度药效验证。结果:成功建立了牡丹皮炭水提液的UPLC指纹图谱,标定12个共有峰,并通过UPLC-Q-Orbitrap MS/MS鉴定出其中9个化学成分。经GRA、Pearson相关性分析和PLSR筛选出5-羟甲基糠醛(5-HMF)、没食子酸、1-O-没食子酰葡萄糖和对羟基苯甲酸为牡丹皮炭的关键止血活性成分。体外凝血三项实验证实,该4种活性成分均能明显缩短APTT和PT(P<0.05,P<0.01)。斑马鱼脑出血模型进一步验证了其体内止血效果,各活性成分均能降低脑出血面积(P<0.05,P<0.01),5-HMF、没食子酸、1-O-没食子酰葡萄糖和对羟基苯甲酸止血率分别为31.20%、68.85%、45.45%和45.60%,且止血效果总体呈现浓度依赖性。Real-time PCR测表明,活性成分均可上调FⅩmRNA的表达水平(P<0.05,P<0.01),协同促进止血。结论:该研究通过整合谱效关系分析与多维度药效验证,从牡丹皮炭中筛选出4个止血活性成分,为阐明牡丹皮炭止血活物质基础提供科学依据。 展开更多
关键词 牡丹皮 炭药 谱效关系 止血活性成分 超高效液相色谱-四极杆-静电场轨道阱高分辨质谱法(UPLC-QOrbitrap MS/MS)
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基于谱效关系-入血成分验证的甘松醇提物抗抑郁药效物质基础研究 认领 引用
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作者 杨苗苗 雷乐乐 +5 位作者 蒲筱斌 杨子牧 庞哲 李文静 崔治家 邵晶 《中国中药杂志》 CAS CSCD 北大核心 2026年第4期1001-1015,共15页
通过HPLC特征图谱与对细胞损伤保护作用的谱效关系建立,并结合入血成分群的分析筛选解析甘松醇提物抗抑郁的活性物质基础。采用HPLC建立18批不同产地甘松特征图谱,通过主成分分析、聚类分析对18批甘松进行评价分析;利用皮质酮诱导的PC1... 通过HPLC特征图谱与对细胞损伤保护作用的谱效关系建立,并结合入血成分群的分析筛选解析甘松醇提物抗抑郁的活性物质基础。采用HPLC建立18批不同产地甘松特征图谱,通过主成分分析、聚类分析对18批甘松进行评价分析;利用皮质酮诱导的PC12细胞损伤模型评估甘松95%乙醇提取物的细胞保护作用;采用灰色关联度分析(GCA)、偏最小二乘回归(PLSR)分析及Pearson相关性分析筛选甘松对PC12细胞损伤保护的关键药效成分;使用UHPLC-MS/MS鉴定入血成分群。结果表明建立的18批甘松样品特征图谱相似度均>0.8,标定36个共有峰并指认12个化学成分。聚类分析与主成分分析结果一致,将18批甘松样品分为3类,入血成分中共检测到43个原型成分、1个代谢物,其主要为黄酮类、萜类、苯丙素类、生物碱类、脂肪酸类等。灰色关联度分析结果显示,甘松特征图谱36个共有峰关联度均>0.8;再结合PLSR分析和Pearson相关性分析初步筛选隐丹参酮、丹皮酚、马兜铃酮、甘松新酮、木犀草素等成分可能为甘松醇提物改善PC12细胞损伤的关键活性物质;谱效关系筛选得到的药效成分中隐丹参酮、丹皮酚、甘松新酮、木犀草素、α-细辛脑、α-香附酮均在入血原型成分鉴别中得到验证。谱效关系的研究明确了甘松95%乙醇提取物改善PC12细胞损伤是多成分协同作用的结果,进一步通过入血成分验证筛选出的11个化合物可作为甘松抗抑郁活性成分群,为甘松抗抑郁活性物质基础及作用机制阐释提供研究基础和方向,也为甘松“质-效”相关质量标准提升提供科学依据。 展开更多
关键词 甘松 抗抑郁 特征图谱 谱效关系 入血成分
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Spectrum-effect relationship between components and antitumor activity of Lonicerae Japonicae Flos based on orthogonal partial least squares regression 认领 引用 被引量：1
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作者 Tianliang Liu Linlin Yang +3 位作者 Chengming Dong Daming Qi Baoyu Ji Qiguo Gao 《Science of Traditional Chinese Medicine》 2024年第2期138-147,共10页
Lonicerae Japonicae Flos is a significant food and traditional Chinese medicine,known as plant antibiotics.It has rich chemical constituents and significant pharmacological effects.The antitumor activity of Lonicerae ... Lonicerae Japonicae Flos is a significant food and traditional Chinese medicine,known as plant antibiotics.It has rich chemical constituents and significant pharmacological effects.The antitumor activity of Lonicerae Japonicae Flos has been clarified,but the study on its spectrum-effect relationship has not been reported.The compounds responsible for its antitumor activity are still unknown.In this study,processed products of Lonicerae Japonicae Flos at different temperatures were taken as experimental materials,and SMMC-7721,A549,andMGC80-3 cells were tested.The orthogonal partial least squares regressionmethod was used to analyze the common compounds in different processed products and the antitumor activity.The results show that processed products have a stronger inhibitory effect on A549 cells and MGC80-3 cells than SMMC-7721 cells.Compounds such as secologanic acid,isochlorogenic acid A,serotonin,and chlorogenic acid play an important role in their antitumor effects. 展开更多
关键词 Lonicerae Japonicae Flos Processed products Antitumor activity Spectrum-effect relationship Orthogonal partial least squares regression
基于高效液相色谱指纹图谱与抗氧化活性的苗药莴比苷不同蒸制品谱效关系研究 认领 引用
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作者 张俊 陈志琳 +4 位作者 岳崇欣 蔡粤鑫 王先菊 李玮 杜洪志 《理化检验（化学分册）》 CAS CSCD 北大核心 2026年第5期542-551,共10页
为探究苗药莴比苷不同蒸制品抗氧化活性与其内在成分的关联,通过高效液相色谱法(HPLC)建立指纹图谱,并采用聚类分析(CA)和主成分分析(PCA)进行分类研究;利用1,1-二苯基-2-三硝基苯肼(DPPH)、2,2′-联氮双(3-乙基苯并噻唑啉-6-磺酸)二胺... 为探究苗药莴比苷不同蒸制品抗氧化活性与其内在成分的关联,通过高效液相色谱法(HPLC)建立指纹图谱,并采用聚类分析(CA)和主成分分析(PCA)进行分类研究;利用1,1-二苯基-2-三硝基苯肼(DPPH)、2,2′-联氮双(3-乙基苯并噻唑啉-6-磺酸)二胺盐(ABTS)自由基清除法测定抗氧化活性,并考察了炮制方法、蒸制时间、样品质量浓度对抗氧化活性的影响;进一步采用灰色关联度分析(GRA)和偏最小二乘回归(PLSR)分析评价共有峰与抗氧化活性的谱效关系。结果显示,样品的抗氧化活性在相同蒸制时间下与其质量浓度均呈正相关,且烘后蒸制样品的抗氧化活性整体优于趁鲜蒸制样品的,表明不同炮制方法对莴比苷的体外抗氧化能力具有显著影响。从指纹图谱中分别确定了趁鲜蒸制与烘后蒸制样品的15,16个共有峰,且各有两个共有峰均指认为商陆皂苷辛(EsH)和商陆皂苷甲(EsA)。CA与PCA将趁鲜蒸制与烘后蒸制样品分别分为3,4类,且烘后蒸制样品按蒸制时间的分类效果更优。GRA与PLSR分析提示,趁鲜蒸制与烘后蒸制样品的抗氧化活性均源于多成分协同作用,具体表现为两类样品中均有多个共有峰成分与活性呈正相关;而基于变量重要性投影分析,则进一步发现分别有6,5个不同的共有峰是导致其活性差异的主要特征峰。 展开更多
关键词 高效液相色谱法 指纹图谱 抗氧化活性 谱效关系 苗药莴比苷 炮制方法
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拮抗嗜水气单胞菌的解淀粉芽孢杆菌分离鉴定及抑菌作用 认领 引用
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作者 毛会丽 史振东 +6 位作者 师格格 刘宸源 朱黎星 赵一清 张荇荇 李旭东 关建义 《南方水产科学》 CAS CSCD 北大核心 2026年第2期174-185,共12页
为筛选对嗜水气单胞菌(Aeromonas hydrophila)有潜在抑菌作用的菌株,从健康鲫(Carassius auratus)肠道分离纯化优势菌株,选出拮抗效果最优的A4菌株。对其理化特性和16S rRNA基因序列进行比对鉴定;对其发酵液抑菌活性稳定性、不同培养基... 为筛选对嗜水气单胞菌(Aeromonas hydrophila)有潜在抑菌作用的菌株,从健康鲫(Carassius auratus)肠道分离纯化优势菌株,选出拮抗效果最优的A4菌株。对其理化特性和16S rRNA基因序列进行比对鉴定;对其发酵液抑菌活性稳定性、不同培养基抑菌效果及经其处理后的嗜水气单胞菌显微形态变化进行初步分析;对其抗生素抗性、抗菌谱及生物安全性进行评价。结果表明,A4菌株为解淀粉芽孢杆菌(Bacillus amyloliquefaciens),稳定性试验表明其产生的抑菌活性物质对高温、酸碱、蛋白酶和金属离子有一定耐受性;透射电镜显微观察发现A4菌株破坏了嗜水气单胞菌结构,使其形成孔洞,造成内容物外泄、细胞正常代谢无法进行,最终导致死亡;改良MRS培养基增强A4菌株的抑菌效果,抑菌圈直径达(33.67±1.53)mm;A4菌株对8种水产致病菌具有拮抗作用;对多种抗生素敏感、无溶血性和致病性,生物安全性良好。结果表明A4菌株可作为淡水鱼类微生物制剂的备选菌株。 展开更多
关键词 解淀粉芽孢杆菌 嗜水气单胞菌 抑菌谱 拮抗作用
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面向地震动模型构建的MEMS记录适用性评估方法 认领 引用
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作者 郭文轩 温瑞智 +3 位作者 任叶飞 刘也 王竞 江鹏 《地震工程与工程振动》 CSCD 北大核心 2026年第4期1-10,共10页
随着微机电系统(micro-electro-mechnical systems,MEMS)加速度计在预警与密集台网中的广泛部署,其记录能否用于地震动模型(ground-motion model,GMM)构建亟须系统验证。本文面向傅里叶有效幅值谱地震动模型构建,提出一套记录频谱可用... 随着微机电系统(micro-electro-mechnical systems,MEMS)加速度计在预警与密集台网中的广泛部署,其记录能否用于地震动模型(ground-motion model,GMM)构建亟须系统验证。本文面向傅里叶有效幅值谱地震动模型构建,提出一套记录频谱可用性验证与差异归因分析框架。该框架在统一数据处理流程和一致模型形式基础上,通过基准集与扩展集的对照回归识别模型差异,并结合残差结构分析与预测表现比对,区分差异来源于仪器系统偏差还是台站覆盖变化。以四川地区2021—2024年力平衡式加速度计(force-balance accelerometer,FBA)与MEMS加速度记录为例,构建基准数据集(FBA)与扩展数据集(FBA+MEMS),并采用简化GMM逐频点混合效应回归。研究结果表明,2套模型除常数项与几何扩散项存在一定差异外,其余系数总体一致;扩展集引入后的变化主要体现为台站间残差的调整,而事件间与台站内残差变化有限,且水平竖向谱比法(horizontal-to-vertical spectral ratio,HVSR)统计提示差异更可能源于台站场地覆盖变化而非仪器系统偏差。本文结果为MEMS记录在区域GMM构建中的应用提供了实证依据,所提出的方法可为新增数据的GMM适用性评估提供技术框架。 展开更多
关键词 MEMS记录 地震动模型 有效幅值谱 混合效应回归
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顶羽菊不同极性提取物高效液相指纹图谱与体外抗氧化活性谱效关系研究 认领 引用
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作者 丁曼 毛艳 +1 位作者 阿地娜•阿不都艾尼 王新堂 《天津中医药大学学报》 CAS 2026年第7期812-820,共9页
[目的]建立顶羽菊不同极性提取物高效液相(HPLC)指纹图谱,并探讨其抗氧化谱效关系,初步明确其抗氧化活性的有效成分。[方法]采用超高效液相色谱-串联质谱(UPLC-MS/MS)法定性分析顶羽菊化学成分;采用HPLC法建立顶羽菊不同极性提取物的指... [目的]建立顶羽菊不同极性提取物高效液相(HPLC)指纹图谱,并探讨其抗氧化谱效关系,初步明确其抗氧化活性的有效成分。[方法]采用超高效液相色谱-串联质谱(UPLC-MS/MS)法定性分析顶羽菊化学成分;采用HPLC法建立顶羽菊不同极性提取物的指纹图谱;结合1,1-二苯基-2-苦基肼基(DPPH)自由基清除率和总还原能力的测定方法评价不同提取物的抗氧化活性;利用灰色关联度法和偏最小二乘法联合分析共有峰与抗氧化活性的谱效关系,筛选出具有抗氧化活性的有效成分,并进行单体化合物体外抗氧化实验验证。[结果]指纹图谱结果显示,顶羽菊8种不同极性提取物HPLC指纹图谱共确定22个共有峰,结合质谱结果指认出其中7个化学成分。抗氧化实验结果显示,不同极性提取物的抗氧化活性存在差异,其中50%乙醇提取物的乙酸乙酯部位和正丁醇部位抗氧化活性最强。谱效关系分析结果显示,1(新绿原酸)、2(绿原酸)、3(隐绿原酸)、5、7、13号共有峰所代表的化学成分对顶羽菊抗氧化活性贡献最大。抗氧化验证结果显示,绿原酸、新绿原酸、隐绿原酸具有抗氧化活性且呈一定浓度依赖性。[结论]顶羽菊的抗氧化活性是多成分共同起效的结果,有效成分主要为绿原酸、新绿原酸和隐绿原酸,可以为顶羽菊药材的抗氧化药效物质基础、质量控制及开发利用提供参考。 展开更多
关键词 顶羽菊 不同极性提取物 指纹图谱 抗氧化活性 谱效关系
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