Callicarpa nudiflora, belonging to the family Verbenaceae, is widely used to treat inflammation caused by bacterial infection.However, the underlying active substances of C. nudiflora against inflammation remains obscure. In this work, an ultra high-performance liquid chromatography (UHPLC) coupled with quadrupole time-of-flight mass spectrometry method was developed to characterize the ingredients in C. nudiflora, and a validated UHPLC coupled with triple quadrupole tandem mass spectrometry method was applied to quantify major components. As a result, a total of 96 chemical compounds were identified in C. nudiflora, and 26 compounds of them were further quantified in 34 batches of C. nudiflora. Based on the identified components from C. nudiflora, a compound-target network for the anti-inflammation effect was constructed by reverse docking target prediction, disease associated genes screening in DisGeNET and the protein-protein interaction from STRING. The compound-target network showed that C. nudiflora might exert anti-inflammation effect on the target of complement 3 and 5 in the pathway of cells and molecules involved in local acute inflammatory response, and 16 effective candidate compounds were found such as catalpol, acteoside, rutin, etc. This study provided an opportunity to deepen the understanding of the chemical composition and the potential anti-inflammatory mechanism of C. nudiflora.

中文翻译：

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化合物-目标网络分析法对Callicarpa nudiflora进行化学分析并鉴定有效化合物。

马鞭草科的Callicarpa nudiflora被广泛用于治疗由细菌感染引起的炎症，但是其潜在的抗炎活性仍然不清楚。在这项工作中，开发了一种结合四极杆飞行时间质谱方法的超高效液相色谱（UHPLC）来表征芥蓝中的成分，并应用了一种经过验证的UHPLC结合三重四极杆串联质谱方法量化主要成分。结果，在芥蓝中共鉴定出96种化合物，并在34批次的芥蓝中进一步定量了其中的26种化合物。根据已鉴定的念珠菌成分，通过反向对接靶标预测，DisGeNET中疾病相关基因的筛选以及STRING的蛋白质-蛋白质相互作用，构建了具有抗炎作用的复合靶标网络。化合物-靶标网络显示，C。nudiflora可能在参与局部急性炎症反应的细胞和分子途径中对补体3和5的靶标起抗炎作用，并发现了16种有效的候选化合物，如梓醇，洋紫苏苷，芦丁等。这项研究提供了一个机会，可加深对芥蓝的化学成分和潜在抗炎机制的了解。