Molecular Docking and ADMET Evaluation of Functionalized Coumarin Analogs for Cancer Therapy

Abstract

Coumarins, a class of benzopyrone derivatives, have emerged as potential scaffolds for anticancer drug discovery owing to their structural flexibility and ability to modulate multiple biological pathways. This study investigated a series of functionalized coumarin analogs through molecular docking against key oncogenic targets—epidermal growth factor receptor (EGFR), vascular endothelial growth factor receptor-2 (VEGFR-2), and human topoisomerase II—followed by ADMET evaluation to assess their pharmacokinetic and safety profiles. Docking results indicated that hydroxyl-, methoxy-, and halogen-substituted coumarins demonstrated strong binding affinities, comparable to reference drugs erlotinib, sorafenib, and etoposide. ADMET predictions revealed good oral bioavailability, high gastrointestinal absorption, and low risk of hepatotoxicity. These findings suggest that functionalized coumarins are promising lead scaffolds for further development in cancer therapy.