Bio‐Guided Isolation and Characterisation of Lanigeraflavone, a Novel Flavone From Kickxia lanigera (Desf.) Handel‐Mazzetti: In Vitro and In Silico Antioxidant Proporties

ABSTRACT This study focuses on Kickxia lanigera (Def.) Hand.‐Mazz., a plant that is traditionally used in Turkey and some other Middle Eastern countries to treat diabetes, kidney stones and venomous bites. The study aimed to determine the molecular basis of these traditional medicinal uses by evaluating the in vitro antioxidant and antiproliferative activities of hexane, chloroform, ethyl acetate and n ‐butanol extracts of K. lanigera , as well as ten known compounds (mosloflavone 2 , baicalein 3 , salvigenin 4 , chrysin 5 , acacetin 6 , jaseosidin 7 , hispidulin 8 , apigenin 9 , luteolin 10 and daucosterol 11 ) and one previously unidentified flavone (lanigeraflavone 1), which were obtained by activity‐directed isolation. Molecular docking and molecular dynamics were then performed to confirm the activity of the targets. The isolated compounds exhibited lower antioxidant activity than the original extracts. However, chrysin and lanigeraflavone exhibited the most effective H 2 O 2 scavenging activity in comparison to the standard, with respective values of 24.17 and 26.90 µg/mL. Molecular docking and dynamic simulations confirmed the activity of the new compound against erythrocyte catalase. This study demonstrates the potential of K. lanigera as a source of bioactive compounds that could be used in anticancer pharmacological formulations and food additives.