Insights into LSD1 and quorum sensing inhibitory potential of phytoconstituents isolated from Thunb aerial parts.

Thunb is endogenous to Southeast Asia and traditionally used for the treatment of bacterial and viral infections. Previous studies reported various pharmacological activities, including cytotoxic activity. The aim of this work was to identify phytoconstituents of the ethanolic extract of aerial parts using extensive 1D- and 2D-NMR analysis and HR-MS. Additionally, computational techniques were utilized in drug discovery to explore the Lysine-specific demethylase 1 (LSD1) and quorum sensing (QS) inhibitory activity of the identified compounds molecular docking studies. Twelve structurally diverse compounds were isolated and identified, including two undescribed phenolic -glycosides (2 and 5). Furthermore, our studies on the isolates identified the LSD1 and QS inhibitory potential against strain. The study revealed that soulieana acid (4) possess a significantly high docking score to LSD1 ( -12 kcal mol), while the megastigmane (8) exhibited the best binding interactions to CviR QS protein ( ≈ -13 kcal mol). Taken together, these findings contribute to justifying the pharmacological and traditional use of the plant, demanding further studies on their suitability as candidates for the development of anticancer and antibacterial drugs.