Ferrocene-Based Hybrid Drugs as Potential Anticancer and Antibacterial Therapeutic Agents for Incorporation into Nanocarriers: In Silico, In Vitro, Molecular Docking Evaluations

Background/Objectives: Cancer and bacterial cases are increasing. Hence, new drugs to treat these diseases are paramount. Ferrocene-based hybrid compounds were synthesizedas potential cancer and bacteria therapeutics. Methods: The synthesized compounds were characterized via FTIR, NMR, and LC-MS and evaluated against different cancer cells and bacterial strains. Moreover, computational studies of these compounds were conducted using several silico tools. Results: Among the synthesized compounds, hybrid 10 was the most promising compound, displaying promising anticancer activity with IC₅₀ values between 42.42 and 45.37 and 50.64 and 73.37 µg/mL against HeLa and CHO cancer cells, respectively, with a selective index greater than one on HeLa cancer cells. Compounds 22–26 displayed promising antibacterial activity with a MIC value of 7.8125 µg/mL against most bacterial strains in vitro. The in silico results revealed that this compound has strong binding affinities for 4qtb, 3eqm, and 2w3l cervical cancer proteins, exhibiting binding energies of −7.3, −8.7, and 7.4 kcal/mol, respectively. Furthermore, hybrid 10 showed promising pharmacokinetics and drug-like properties, including high GI absorption, moderate water solubility, favoring the oral administration route, nontoxicity, and is a P-gp substrate. Conclusions: The findings obtained in this study illustrate that hybrid compounds are potential therapeutics that need to be explored. The compounds also contained functionalities relevant for incorporating into nanocarriers to improve their biological activities further. Therefore, further studies are recommended for the most effective compounds to reinforce these findings.