基于UHPLC-Q-Orbitrap HRMS结合网络药理学的野鸦椿化学成分识别及作用

Preliminary study on chemical composition identification and mechanism of action of Yeyachun based on UHPLC-Q-Orbitrap HRMS and network pharmacology

目的:野鸦椿是一种被用于治疗普通感冒的中草药,但其有效成分和作用机制尚不明确。本研究旨在探讨野鸦椿的有效成分和作用。方法:应用UHPLC-Q-Orbitrap HRMS来鉴定野鸦椿中的化学成分,结合网络药理学分析,寻找野鸦椿治疗常见的感冒相关症状鼻塞、打喷嚏、咳嗽、喉咙痛、头痛和发烧的成分、靶点、通路,并通过分子对接验证。结果:分析并鉴定了野鸦椿中57种化学成分,包括黄酮类化合物20个、三萜类化合物21个、酚酸类化合物9个以及其他化合物7个。发现包括多个黄酮类化合物quercetin、apigenin、kaempferol-3-O-glucoside在内的10个成分以及包括TNF、JUN、IL1B、IL6、NFKBIA、MAPK14、FOS在内的靶点可能是野鸦椿治疗普通感冒的关键。同时发现野鸦椿可能通过作用于IL-17 signaling pathway、TNF signaling pathway、COVID-19、AGE-RAGE signaling pathway等信号通路发挥治疗作用。分子对接结果显示,野鸦椿中关键活性成分与核心靶点的结合潜能较好。结论:野鸦椿中的多种活性成分可能通过作用于炎症和免疫系统相关的多个靶点、多条通路发挥治疗感冒的作用,研究结果为后续研究提供了依据。

Objective: Yeyachun is a Chinese herbal medicine used to treat common cold, but its active components and mechanism of action remain unclear. Therefore, the aim of this study was to investigate the active components and mechanism of action of Yeyachun. Method: UHPLC-Q-Orbitrap HRMS was used to identify the chemical components of Yeyachun, and was combined with network pharmacological analysis to find the components, targets, and pathways of Yeyachun in the treatment of common cold-related symptoms such as nasal congestion, sneezing, cough, sore throat, headache, and fever, which was verified by molecular docking. Result: 57 chemical components of Yeyachun were identified, including 20 flavonoids, 21 triterpenoids, 9phenolic acids, and 7 others. It was found that ten components including several flavonoid components such as quercetin, apigenin and kaempferol-3-O-glucoside, as well as targets including TNF, JUN, IL1B, IL6, NFKBIA, MAPK14 and FOS might be the key to the treatment of common cold by Yeyachun. It was also found that Yeyachun might exert therapeutic effects by acting on the signaling pathways such as IL-17, TNF, COVID-19, and AGE-RAGE. The molecular docking results showed that the key active ingredients in Yeyachun had good binding potential to the core targets. Conclusion: Multiple active ingredients in Yeyachun may play a role in the treatment of common cold by acting on multiple targets and pathways related to inflammation and the immune system, which provides a basis for follow-up studies.