Synthesis, Characterization, Molecular Docking and in vitro Anti-Breast and Antibacterial Activities of 1-(Naphthalene-6-yl)ethanone Derivatives

A novel series of naphthalene substituted chalcone derivatives containing cyclohexanone compounds moieties (ANCH 1-2,4-8) was designed, synthesized and evaluated for anticancer activities against the human cancer cell lines like MCF-7 (breast) by employing MTT assay. The anticancer assay identified ANCH-4 as a potential growth inhibitor of tumor cells, with an IC50 value of 33 ± 1.8 µM and relatively low toxicity toward the tested human cell line compared with the standard drug. Molecular docking of ANCH-1, ANCH-2 and ANCH-4-8 was performed against bacterial proteins 1UAG, 5KEE and 5XZ0, along with the breast cancer-associated protein 1OQA. Among the tested compounds, ANCH-2 recorded docking scores of -9.4 kcal/mol against 1UAG, -10.4 kcal/mol against 5KEE and -9.1 kcal/mol against 1OQA, which suggest favourable interactions with the selected protein targets. The compounds displayed interactions within the target binding sites, with their binding patterns compared against those of the corresponding co-crystallized ligands. Finally, in silico predictions of ADME and pharmacokinetic parameters indicated that all these compounds ANCH 1-2 and 4-8 could be considered drug candidates with oral bioavailability.