In silico evaluation of the stability and antibacterial activity of some cobalt complexes

The properties and stability of six octahedral cobalt(II) complexes were evaluated by means of DFT computations. Three types of ligands were assigned: heterocycles like 1,3-thiazole and 1,2,4-thiadiazole (unsubstituted, and substituted with amine and hydrazine groups, respectively), water molecules and chlorine. The results suggest that the major influence on the chemical properties of the complexes is given by the substituents, and only in a small extent by the heterocycle type. Taking into account the major health issue of the antibiotic resistance, the design of new compounds with antibacterial properties has attracted an increased interest. In this regard, the antibacterial activity of the proposed cobalt complexes has been evaluated by means of molecular docking. Three receptors have been employed, namely S. aureus tyrosyl-tRNA, E. coli DNA polymerase II, and Methicillin-resistant S. aureus, a panthetonate synthetase. The results show that the best results have been obtained for the complexes where the heterocycle is substituted with hydrazine group, followed by the amino-substituted ones.