Vernekar, Beena K.Breckell, Jaxon R.Butcher, Raymond J.Maliwal, DeepikaPissurlenkar, Raghuvir R. S.Gaonkar, Sanket K.Barretto, Delicia A.Sattarker, Saurav D.Richardson, Christopher2025-08-142025-08-142025Journal of Molecular Structure. 2025; 143635 pp.0022-2860https://doi.org/10.1016/j.molstruc.2025.143635http://khandolacollege.ndl.gov.in/handle/123456789/215Two new cobalt complexes with the nonsteroidal anti-inflammatory drug Ibuprofen (IbuH) and N-donor co-ligands, 2,2-dipyridylamine (dipyam) and 1,10-phenanthroline (o-phen), were synthesised. The complexes were characterised by spectroscopic techniques and thermal analysis, and the crystal structures of [Co(Ibu)2(dipyam)]·H2O (IBU1) and [Co(Ibu)2(o-phen)(H2O)]·½H2O (IBU2) were determined by single-crystal X-ray crystallography. IBU2 exhibited better antibacterial activity, with Minimum Inhibitory Concentration (MIC) values ranging from 20 to 40 μM, compared to IBU1. The metal complexes also showed antioxidant activity with IC50 values of 39.71±0.86 and 37.43±0.91 μM for IBU1 and IBU2, respectively. We also found that IBU1 and IBU2 exhibited DNA binding and DNA cleavage efficacy. The ibuprofenato metal complexes showed promising anticancer activity against MCF-7 breast cancer cells with IC50 values of 88.5±0.06 μM and 111.1±0.02 μM for IBU1 and IBU2, respectively, compared to higher IC50 values against normal L929 cell lines. Interactions of the complexes with the binding site of the Estrogen Receptor alpha (ER-α) were evaluated using molecular docking and molecular dynamics simulations, providing a deeper structural understanding of the efficacies of these metallodrugs.enNATURAL SCIENCES::ChemistryArticle