An In Silico and In Vitro Study of the Metal Complex di-μ-Chloro-Bis[Chlorine (4,7-Dimethyl-1,10-Phenanthroline) Cadmium(ii)] with Antibacterial Potential

Abstract

The bacteria are responsible for several diseases in humans and currently there is an increase in the development of resistance to commercial drugs. In this study, we evaluated In Vitro and in silico antibacterial potential of the metal complex di-μ-chloro-bis [chlorine (4, 7-dimethyl-1, 10-phenanthroline) cadmium (II)]. Computational techniques, DFT with hybrid functional and B3LYP/GEN base (LANL2DZ for Cd and 6–311++G** for C, N, Cl and H), were applied and compared with literature data. The In Vitro antibacterial biological assays revealed a halo of 16 mm and a minimum inhibitory concentration of 6.25 μg/cm3; for Enterococcus faecalis and Staphylococcus. aureus, respectively. Molecular docking simulations were realized and the complex presented satisfactory results of binding energy showing the ease with which the ligand binds to the E. faecalis (−8.14 kcal/mol) and S. aureus (−7.00 kcal/mol). Additionally, pharmacokinetic and toxicological predictions were realized. ADME/Tox profile results showed that, although the cadmium complex met several of the parameters required for potential drugs, it has not been classified as a suitable one due to its high molecular weight. The results obtained demonstrate the effectiveness of the cadmium complex as a potential antibacterial agent.