Metabolomic profiling of barley extracts obtained via different solvents and evaluation of their anti-inflammatory efficacy

Barley (Hordeum vulgare L.) stands out for its special nutritional value compared to other cereals, garnering significant attention in recent years. In this study, a comprehensive chemical and biological evaluation of different barley cultivars extracted with different solvents was performed. Ultra-high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry (UHPLCESI-QTOF-MS/MS) was used in the phytochemical study. The molecular docking with absorption, distribution, metabolism, excretion, and toxicity (ADMET) study and multivariate analysis alongside the quantification of total phenolic contents (TPC) were performed. Furthermore, the anti-inflammatory action was in vitro assessed by measuring COX-1, COX-2, and 5-LOX inhibition. This study seeks to establish a suitable solvent for extracting anti-inflammatory properties from diverse barley cultivars. The methanol extract obtained from the G.131 cultivar, followed by the 80% methanol extract from the G.136 cultivar, exhibited the most favorable IC50 values in comparison to the reference drugs indomethacin and celecoxib. The phytochemical profile revealed more than 60 compounds that belonged to nitrogen-containing compounds, phenolic compounds, organic acids, flavonoids, and their glycosides, hordatines, and other classes. The TPC and COX-2 inhibition was positively correlated with isoscoparin, coumaroyle-OH-eagmatine, isoorientin, isovitexin 7-O-rhamnosylglucoside, isoscoparin 7-Oglucoside, and isoorientin-7-O-[6-feruloyl]-glucoside. These findings along with their pharmacodynamics study suggested a potential synergistic and significant contribution of these compounds with the anti-inflammatory activity.