Biological Evaluation of Thiosemicarbazone Derivatives with Their Metal Complexes: DFT and Molecular Modeling Methods

The emergence of numerous drug-resistant strains has recently caused scientists to focus heavily on the design of effective antimicrobial medicines. Using the molecular operating environment software, ADMETSar, and Spartan 14 software, four inorganic based compounds were examined in this work. Descriptors obtained from the optimized compounds provided information about the activities of the compounds under investigation as well as the molecular interactions between the compounds and glutamine amidotransferase GatD (pdb id: 5n9m) as well as beta-lactamase class A (pdb id: 5fqq). Among all the compounds under investigation, compound 2 and compound 4 were found to have the highest inhibitory activity against the targets under investigation. Our findings could pave the way for the development of a group of effective inorganic-based molecules that possess capacity to act as antimicrobial agents.