In Silico Design, Molecular Docking, and ADMET Prediction of Novel 2H-Chromene Derivatives as Potential Dual Inhibitors Against MCF-7 Cancer Cell Lines

This study investigates the anticancer potential of three newly designed compound (1a, 1b, and 1c) using molecular docking and in silico ADMET profiling. All compounds demonstrated strong binding affinities toward the target protein, with compound 1b showing the highest docking score (−10.35 kcal/mol), followed by 1a (−9.58 kcal/mol) and 1c (−9.33 kcal/mol). ADMET predictions indicated excellent oral bioavailability, high intestinal absorption, and favorable caco-2 permeability. The compounds exhibited moderate volume of distribution and balanced plasma protein binding, supporting efficient systemic exposure. Despite moderate blood–brain barrier permeability, central nervous system involvement appeared minimal. None of the compounds were predicted to interact with major cytochrome P450 enzymes or OCT2 transporters, reducing the risk of metabolic or renal complications. Toxicity assessments revealed no mutagenic, hepatotoxic, or cardiotoxic effects, though skin sensitization was predicted. Overall, compound 1b emerged as the most promising candidate, warranting further in vitro and in vivo studies to confirm its therapeutic potential.