Chemical constituents from Eupatorium fortunei and their anti-inflammatory evaluation by in silico and experimental approaches.

The well-known aromatic and medicinal plant Eupatorium fortunei Turcz. is widely cultivated in China, and previous studies on its bioactive constituents mainly focus on the essential oil ingredients especially thymol derivatives. However, reports on other type of constituents and the potential application are lacking. In the present project, an intensive chemical fractionation on the aerial part extract of E. fortunei led to the isolation and identification of a series of fatty acid derivatives (lipids, 1a / 1b - 19) including seven pairs of previously undescribed enantiomers (1a / 1b - 7a / 7b), as well as a lignan (brachangobinan A (BBA), 20) and two monoterpenes (8 S /8 R -9-hydroxythymol, 21a / 21b). A preliminary biological evaluation of these compounds in a NO production inhibitory assay model demonstrated compound BBA as the most active one. Network pharmacology analysis was used to predict and explore the possible anti-inflammatory targets and mechanism of BBA, which revealed some potential inflammation-related proteins and signaling pathways. Further experimental investigations validated that the anti-inflammatory effect of BBA could be achieved by suppressing pro-inflammatory factors and blocking the activation of NF-κB signaling pathway. Taken together, our work shows that E. fortunei can serve as a potential resource of lipids and anti-inflammatory agents. [Display omitted] • Twenty-nine constituents including 26 fatty acids were isolated from Eupatorium fortunei. • The structures of the isolates were elucidated by analyses of spectroscopic data. • The lignan brachangobinan A showed the best inhibitory activity against NO production. • Network pharmacology was employed to predict the potential anti-inflammatory mechanism. • The biological effect and mechanism of brachangobinan A was validated by experimental work. [ABSTRACT FROM AUTHOR]