摘要
采用超高效液相色谱-四极杆-飞行时间串联质谱(UPLC-Q TOF MS^(E))技术,结合UNIFI软件对附子-葶苈子药对水煎液中的化学成分进行分析鉴定。首先,在UPLC-Q TOF MS^(E)正、负离子模式下采集质谱数据,使用UNIFI软件对化合物精确相对分子质量和串联质谱数据进行辅助解析,结合对照品的质谱信息及相关参考文献,从附子-葶苈子共煎液中共鉴定出142个化合物。以这些成分为候选化合物,采用网络药理学方法,构建了“药物-成分-靶点”关键网络,筛选出附子-葶苈子药对治疗心力衰竭的10个关键靶点,分别为BCL2、IL6、STAT3、CASP3、PPARG、ESR1、EGFR、AKT1、MMP9、PTGS2,它们主要参与调控糖尿病并发症中的AGE-RAGE信号通路、表皮生长因子受体信号通路以及缺氧诱导因子信号通路等;活性成分包括水黄皮素、山柰酚、异鼠李素等黄酮类和惰碱、德尔妥因等生物碱类以及穿心莲内酯类化合物。该研究揭示了附子-葶苈子配伍抗心力衰竭的潜在作用机制,为该药对的临床应用提供了科学依据。
The ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry(UPLC-Q TOF MS^(E))technology with UNIFI software was used to analyze and identify the chemical compositions of Aconiti Lateralis Radix Praeparata(FZ)and Descurainiae Semen Lepidii Semen(TLZ)herb pairs(FZ-TLZ).The UPLC separation was performed on a Waters ACQUITY UPLC BEH C18 column(1.7μm×2.1 mm×150 mm),and the column temperature was 30℃,the injection volume was 2μL.The mobile phase was consisted of 0.1%formic acid acetonitrile(A)and 0.1%formic acid aqueous solution(B)with the flow rate of 0.2 mL/min.UPLC-Q TOF MS^(E) was used to collect mass spectrum data under positive and negative ion modes.Then,the precise relative molecular mass and tandem mass spectrum information of the compounds were analyzed by UNIFI software.Combined with the mass spectrum information of standard and relevant references,a total of 142 compounds are identified from water extraction of FZ-TLZ,in addition to 3 common components,96 components are identified in FZ,and 43 components are identified in TLZ,the identified compounds are mainly alkaloids in FZ and flavonoids in TLZ.On this basis,the mechanism and active components of FZ-TLZ in treating heart failure were studied by network pharmacology technology.Using these components as candidate compounds,potential targets for active ingredients and heart failure targets were identified using databases,such as TCMSP,SwissADME,DisGeNET,Drugbank,OMIM,TTD,TTD,and GeneCards.A total of 99 active ingredients are screened,involving 133 intersecting targets.Protein-protein interaction network was performed using the STRING database.The key network of“drug-component-target”was constructed using Cytoscape software,and 10 key targets(BCL2,IL6,STAT3,CASP3,PPARG,ESR1,EGFR,AKT1,MMP9,PTGS2)are screened using the CytoHubba plugin.Using topological parameters,19 key active compounds are screened,including flavonoids(such as Karanjin,Kaempferol,Isohamnetin),alkaloids(such as ignavine,Deltoin)
作者
胡健楠
顾晶业
段瑶
庞博
刘佳柠
赵秋禄
林喆
郑飞
皮子凤
越皓
HU Jian-nan;GU Jing-ye;DUAN Yao;PANG Bo;LIU Jia-ning;ZHAO Qiu-lu;LIN Zhe;ZHENG Fei;PI Zi-feng;YUE Hao(Changchun University of Chinese Medicine,Changchun 130117,China;First Hospital of Jilin University,Changchun 130023,China)
出处
《质谱学报》
EI
CAS
CSCD
北大核心
2024年第6期861-873,I0005,共14页
Journal of Chinese Mass Spectrometry Society
基金
吉林省科技发展计划项目(20220204020YY)。
关键词
附子
葶苈子
药对
超高效液相色谱-四极杆-飞行时间串联质谱(UPLC-Q
TOF
MS^(E))
网络药理学
心力衰竭
Aconiti Lateralis Radix Praeparata
Descurainiae Semen Lepidii Semen
herb pair
ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry(UPLC-Q TOF MS^(E))
network pharmacology
heart failure
