Bioactivity-guided isolation and molecular modeling of the anti-inflammatory constituents from the leaves of Duranta erecta Linn.

Duranta erecta Linn. belongs to the Verbenaceae family and is primarily found in subtropical, tropical, and temperate climates. The plant has been reported to contain a variety of phytoconstituents, including iridoid glycosides, flavonoids, flavonoid glycosides, alkaloids, phenolics, tannins, terpenoids, steroids, and saponins. In this investigation, a bioactivity-guided isolation was used to isolate cyclooxygenases (COXs) and lipoxygenase (LOX)-inhibiting compounds from the leaves of Duranta erecta Linn. Duranterectoside A (1), lamiide (2), and apigenin 4',7-dimethyl ether (3) were identified employing spectroscopic methods (including ESI-MS, ¹H-NMR, and ¹³C-NMR), and by comparing with existing literature data. This is the first report of metabolitrs from D. erecta inhibiting both LOX and COX enzymes. Furthermore, the isolated compounds were analyzed using computerized virtual screening, which enabled the modelling ADME characteristics, molecular docking, and dynamics simulation. The results demonstrated that compound 1 had greater docking scores than the docked lead compounds. Overall, the data reported in this study add to our understanding of the pharmacological properties of the examined plant and Duranterectoside A (1) and pave the way for future research and investigation in inflammation and drug discovery.