Ercan, L.Calıskan, C.G.2026-02-152026-02-1520261878-8181https://doi.org/10.1016/j.bcab.2026.103950https://hdl.handle.net/20.500.12514/10315Verbascum andrusii is an endemic species that grows in the Southeastern Anatolia Region. This study sought to figure out the total amount of phenolic molecules, the total amount of carotenoids, phenolic compounds, volatile compounds, antioxidant and antimicrobial activity, the inhibition effect on xanthine oxidase and elastase enzymes of V. andrusii, and to examine its cytotoxic effect on A549 (lung carcinoma) cells. For this, V. andrusii's volatile and phenolic components were analyzed employing the HS-SPME technique and UHPLC-Orbitrap®-HRMS, respectively. Additionally, the antibacterial behavior by the disc diffusion method and the in vitro antioxidant capacity by four distinct techniques (DPPH, ABTS, CUPRAC, and DMPD) were assessed. Furthermore, the inhibitory effect of its on the enzymes elastase and xanthine oxidase was assessed both in vitro and in silico. Pharmacokinetic features and activities of bioactive components of V. andrusii were assessed in silico by ADME/T, molecular docking, and density functional theory (DFT). As a result, it was revealed that V. andrusii showed a cytotoxic effect on A549 cells (IC<inf>50</inf>: 130.40 μg/mL) and had antioxidant, antimicrobial (on the microorganisms E. coli, K. aerogenes, P. aeruginosa, C. albicans, S. aureus, and K.pneumoniae), antiaging (antielastase IC<inf>50</inf>: 450.10 μg/mL), and antihyperuricaemia (antixanthinoxidase IC<inf>50</inf>: 239.02 μg/mL) properties. In addition, the effect of the components of this plant on the biological properties of the plant was evaluated by in silico studies. It was concluded that in silico investigations of diosmetin, luteolin, luteolin 7-rutinoside, apigenin, quinic acid, benzoic acid, anethole, and D-limonene, which are the main components of V. andrusii, confirmed the experimental studies. © 2026 Elsevier Ltden10.1016/j.bcab.2026.103950info:eu-repo/semantics/closedAccessADME/TAnticarcinogenicAntimicrobial ActivityDFTMolecular DockingV. AndrusiiArticle2-s2.0-105028638413