Green synthesis of potent anticancer and antibacterial xanthene and chromene derivatives using agar as a catalyst: Molecular docking and in silico ADMET insights

Abstract

This study presents an innovative green synthesis method for xanthene, benzoxanthene, and chromene derivatives using agar as a natural catalyst. Our method achieves high yields (up to 95%) with short reaction times (less than 1 hour) under environmentally friendly conditions and simple work-up procedures. The docking analysis conducted provides insights into the complex binding energies, molecular interactions, and hydrogen bond energies and distances. Molecular docking studies reveal strong chemical interactions with human serum albumin (HSA) and DNA gyrase, suggesting strong anticancer and antibacterial potential with binding energies ranging from -8.5 to -9.8 kcal/mol. In silico ADMET analysis and drug-likeness analysis confirm favorable pharmacokinetic properties, including high oral bioavailability and low toxicity. This work offers a sustainable and effective approach to developing new therapeutic agents.