Anti‐Inflammatory Material Basis of Pogostemon cablin Aqueous Extract: Integrating Zebrafish Modeling, Network Pharmacology, and Molecular Dynamics

ABSTRACT

This study aimed to investigate the anti‐inflammatory effects of the aqueous extract of Pogostemon cablin and map the network of its main active ingredients, key targets, and signaling pathways. The chemical components of the extract were analyzed via ultra‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry (UPLC‐Q/TOF‐MS), and its anti‐inflammatory activity was verified using a zebrafish model. The target sites and signaling pathways of these chemical components were identified through bioinformatics analysis, while molecular interactions were simulated via molecular docking and molecular dynamics (MD) simulations. A total of 41 compounds were identified from the Pogostemon cablin aqueous extract, all of which exhibited significant anti‐inflammatory effects in zebrafish. The key targets were confirmed as the ESR1, PTGER2, MMP3, MMP9, and PTGS2 proteins, which are involved in biological functions such as zinc ion binding, enzyme binding, and steroid binding. These key targets also regulate the lipid and atherosclerosis pathway and the estrogen signaling pathway, both of which are closely associated with the anti‐inflammatory process. Network pharmacology effectively elucidated the potential molecular mechanism underlying the anti‐inflammatory activity of the Pogostemon cablin aqueous extract, as well as the regulatory network between its key targets and active ingredients. These findings provide scientific evidence for the anti‐inflammatory activity of Pogostemon cablin aqueous extract and support its potential application in anti‐inflammatory and soothing cosmetics.