基于代谢组学和网络药理学探讨茶籽芯心血管保护的作用机制

Exploring the Cardiovascular Protective Mechanism of Oil-Tea Camellia Fruit Central Column Based on Metabolomics and Network Pharmacology

  • 摘要: 为探究高州油茶与普通油茶茶籽芯的代谢组差异及其心血管保护机制,以2种茶籽芯为研究对象,测定其功能性活性成分的质量分数及体外抗氧化活性,然后结合超高效液相色谱-串联质谱(Ultra Performance Liquid Chromato-graphy Tandem Mass Spectrometry, UPLC-MS/MS)技术进行非靶向代谢组学分析,最后通过网络药理学与分子对接技术来揭示其心血管保护作用机制。结果表明:(1)普通油茶茶籽芯中总多酚的质量分数为64.10±0.20 mg/g,明显高于高州油茶茶籽芯中总多酚的质量分数(58.69±0.14 mg/g),其DPPH自由基清除活性也更强(IC50值为25.76±0.04 μg/mL);而高州油茶茶籽芯中总黄酮的质量分数为16.94±1.36 mg/g,高于普通油茶茶籽芯(12.75±1.83 mg/g)。(2)从茶籽芯中共鉴定出2 473个代谢物,其中,除“其他”类别外,脂质和类脂分子的占比最高(17.5%),其次为苯丙烷和聚酮(14.1%);显著差异代谢物有272个,主要富集于氨基酸生物合成、类黄酮生物合成等通路(P < 0.001)。(3)基于网络药理学,从茶籽芯中筛选出47个活性成分和343个潜在靶点,预测其通过SRC、PIK3R1和EGFR等核心靶点调控流体剪切应力与动脉粥样硬化、cGMP-PKG等信号通路(P < 0.05);黄芩素、川陈皮素、6-Methoxy-2-2-(3-methoxyphenyl)ethylchromen-4-one、蓖麻油酸甲酯和柽柳素为核心活性成分,且分子对接验证了核心成分与靶点结合稳定。文章阐明了2种茶籽芯的代谢差异及心血管保护的物质基础,可为油茶茶籽芯的高值化开发和利用提供重要的科学依据。

     

    Abstract: To investigate the metabolomic differences between the fruit central columns of Camellia gauchowensis and C. oleifera and to elucidate their cardiovascular protective mechanisms, the contents of functional bioactive constituents and in vitro antioxidant activities were determined, followed by non-targeted metabolomic analysis using Ultra Performance Liquid Chromatography Tandem Mass Spectrometry (UPLC-MS/MS), and network pharmacology combined with molecular docking was further employed to reveal the underlying mechanisms, using the fruit central columns of the two species as the research materials. The results showed that: (1) The total polyphenol content in the fruit central column of C. oleifera was 64.10±0.20 mg/g, significantly higher than that in the fruit central co-lumn of C. gauchowensis (58.69±0.14 mg/g), and its DPPH radical scavenging activity was also stronger, with an IC50 value of 25.76±0.04 μg/mL. In contrast, the total flavonoid content in the fruit central column of C. gauchowensis was higher, reaching 16.94±1.36 mg/g, higher than that in the fruit central column of C. oleifera (12.75±1.83 mg/g). (2) A total of 2 473 metabolites were identified from the fruit central columns, among which, apart from other categories, lipids and lipid-like molecules accounted for the highest proportion (17.5%), followed by phenylpropanoids and polyketides (14.1%). Among them, 272 significantly differential metabolites were identified, mainly enriched in pathways such as amino acid biosynthesis and flavonoid biosynthesis (P < 0.001). (3) Based on network pharmacology, 47 active components and 343 potential targets were screened from the fruit central column, and core targets such as SRC, PIK3R1, and EGFR were predicted to regulate pathways including fluid shear stress and atherosclerosis and the cGMP-PKG signaling pathway (P < 0.05). Baicalein, tangeretin, 6-Methoxy-2-2-(3-methoxyphenyl)ethylchromen-4-one, ricinoleic acid methyl ester, and tamarixetin were identified as core active components, and molecular docking verified their stable binding to the corresponding target proteins. The metabolic differences between the two fruit central columns and the material basis underlying their cardiovascular protection effects are clarified in this study, and an important scientific basis is provided for the high-value deve-lopment and utilization of oil-tea camellia fruit central columns.

     

/

返回文章
返回