An integrated strategy to reveal the potential anti‐asthma mechanism of peimine by metabolite profiling, network pharmacology, and molecular docking

Abstract

Peimine, one of the major quality markers in Fritillaria Cirrhosae Bulbus, was expected to become a new anti‐asthma drug. However, its metabolic profiles and anti‐asthma mechanism have not been clarified previously. In this study, a method was developed for the detection of peimine metabolites in vitro by ultra‐high‐performance liquid chromatography coupled with hybrid triple quadrupole time‐of‐flight mass spectrometry. The potential anti‐asthma mechanism was predicted by an integrated analysis of network pharmacology and molecular docking. A total of 19 metabolites were identified with the aid of software and molecular networking. The metabolic profiles of peimine elucidated that the metabolism was a multi‐pathway process with characteristics of species difference. The network pharmacology results showed that peimine and its metabolites could regulate multiple asthma‐related targets. The above targets were involved in various regulatory pathways linked to asthma. Moreover, the results of molecular docking showed that both peimine and its metabolites had a certain affinity with the β2 adrenergic receptor. The results provided not only important references to understand the metabolism and pharmacodynamic changes of peimine in vitro, but also supporting data for further pharmacological evaluation. It also provided a new perspective for clarifying the functional changes of traditional Chinese medicine in vitro.

Uncovering the effective substances and mechanism of Ipomoea pes‐caprae against rheumatoid arthritis using liquid chromatography‐mass spectrometry and targeted network pharmacology

“…It provides a powerful tool for analyzing the chemical profile of Chinese herbs and absorption ingredients in the blood. After confirming the absorption ingredients, targeted network pharmacology can be used to clarify the action mechanism of Chinese herbs by constructing a "compound-target-disease" visualization network [10]. In addition, molecular docking technology is widely used to verify the obtained core targets from the targeted network pharmacology analysis and reveal the potential binding modes between components and targets.…”