In silico study of the anticancer potential of phenolic compounds from North African medicinal plants

Abstract

Cancer remains a leading cause of death, necessitating the discovery of novel therapeutic agents. This study employed molecular docking to investigate the binding interactions between 15 phenolic compounds and five anticancer protein targets (5Y2S, 6Q4G, 6UDV, 7NFW, and 8A27). Following ADMET filtering using SwissADME and ProTox 3.0, molecular docking was performed using MOE software. Our results identified compounds 3, 6, 8, and 11 as the most promising inhibitors, with docking scores ranging from -6.84 to -7.44 kcal/mol. Notably, compounds 6 and 11 outperformed the reference drug Dinaciclib against 6Q4G, while compounds 8 and 11 showed superior activity against 6UDV compared to Obatoclax mesylate. Protein-ligand interaction analysis revealed that binding stability is governed by hydrogen bonds and hydrophobic contacts with key active-site residues. All selected compounds exhibited excellent drug-likeness properties with no Lipinski rule violations. This study successfully identifies compounds 3, 6, 8, and 11 as promising lead candidates for further anticancer drug development