Investigation of the therapeutic potential of daphnetin, derived from Daucus carota leaves, against colorectal cancer: insights from in-silico, DFT, in-vitro, and fluorescence studies on its interactions with proteins

Daphnetin (NAP) has a sophisticated structure containing two oxygen-linked rings, which have long attracted medicinal chemists in the drug discovery process. Daphnetin features a coumarin structure with two hydroxy groups positioned side by side at the 7th and 8th carbons, making it an essential component for developing a novel triple point co-prodrug. We have isolated NAP from the leaves of Daucus carota (commonly known as carrot). NAP showed a good docking score with the EGFR protein obtained from network pharmacology, while molecular dynamics simulations evaluated the stability. ROS generation assays, MTT assays, etc. confirmed that NAP exhibits significant cytotoxic effects on HCT-116 cells. An investigation of the reverse phase interaction of NAP with BSA and ovalbumin, where proteins are added to the ligand solution, demonstrated fluorescence enhancement, ensuing in a observable colour transformation from neutral to blue, through binding-constants of 4.8 × 10⁴ M⁻¹ and 2.08 × 10⁴ M⁻¹.