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基于超高效液相色谱-四极杆飞行时间质谱联用、网络药理学和分子对接的综合方法研究桔梗治疗慢性阻塞性肺疾病的关键有效化合物及作用机制。

An integrated approach based on ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry, network pharmacology, and molecular docking to study the key effective compounds and mechanism of action of Platycodi Radix in the treatment of chronic obstructive pulmonary disease.

机构信息

School of Pharmaceutical Sciences, Jilin University, Changchun, China.

Chengdu Meishi International School, Chengdu, China.

出版信息

J Sep Sci. 2023 Nov;46(21):e2300398. doi: 10.1002/jssc.202300398. Epub 2023 Sep 8.

DOI:10.1002/jssc.202300398
PMID:37688352
Abstract

Platycodi Radix (PR) is a valuable herb that is widely used in the treatment of chronic obstructive pulmonary disease in clinics. However, the mechanism of action for the treatment of chronic obstructive pulmonary disease remains unclear due to the lack of in vivo studies. Our study established a novel integrated strategy based on ultra-performance liquid chromatography coupled with time-of-flight mass spectrometry, network pharmacology, and molecular docking to systematically analyze the tissue distribution and active compounds of PR in vivo and the therapeutic mechanism of chronic obstructive pulmonary disease. First, tissue distribution studies have shown that the lung is the organ with the highest distribution of PR compounds. Subsequently, network pharmacology results showed that the tumor necrosis factor signaling pathway, interleukin-17 signaling pathway, and mitogen-activated protein kinase signaling pathway were the critical mechanisms of PR against chronic obstructive pulmonary disease. Ultimately, molecular docking results showed that the key targets were stably bound to the corresponding active compounds of PR. Our study is of great significance for the screening of the key effective compounds and the study of the mechanism of action in traditional Chinese medicine and provides data to support the further development and utilization of PR.

摘要

桔梗(PR)是一种有价值的草药,在临床上广泛用于治疗慢性阻塞性肺疾病。然而,由于缺乏体内研究,其治疗慢性阻塞性肺疾病的作用机制尚不清楚。我们的研究建立了一种新的整合策略,基于超高效液相色谱与飞行时间质谱联用、网络药理学和分子对接,系统分析 PR 在体内的组织分布和活性化合物以及慢性阻塞性肺疾病的治疗机制。首先,组织分布研究表明,肺是 PR 化合物分布最高的器官。随后,网络药理学结果表明,肿瘤坏死因子信号通路、白细胞介素-17 信号通路和丝裂原活化蛋白激酶信号通路是 PR 治疗慢性阻塞性肺疾病的关键机制。最终,分子对接结果表明,关键靶点与 PR 的相应活性化合物稳定结合。我们的研究对于筛选关键有效化合物和研究中药作用机制具有重要意义,并为进一步开发和利用 PR 提供了数据支持。

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