Anti-cancer potential of Cyperus tegetum: GC–MS & LC–MS Profiling, in-vitro and in-silico studies targeting DHODH and DDX3X

Abstract Cancer is still a major global health challenge, underlining the urgent requirement for safer and more effective treatments. In this present work, the methanolic extract of Cyperus tegetum was extensively analysed using both biological and computational methods. Many bioactive compounds were found in phytochemical profiling of the extract using GC-MS and LC-MS. The anti-cancer potential of the plant extract was studied over B16F10 melanoma cell line, which displayed a moderate cytotoxic potential with an IC 50 value of 267.4 µg/ml. To elucidate the molecular mechanisms underlying the observed potency, molecular docking was performed over two anti-cancer targets, dihydroorotate dehydrogenase (DHODH) and DEAD-box RNA helicase (DDX3X). Luteolin, kaempferol-7-neohesperidoside, and quercetin showed a superior binding profile compared to BG45. For luteolin and quercetin, ADME and toxicity predictions revealed good pharmacokinetic properties and safety profiles. Molecular dynamics simulations confirmed the structural stability and strong interaction patterns of luteolin with both proteins. Overall, this study highlights luteolin and quercetin as potential lead candidates for further anti-cancer drug development.