Computer-Aided Study on Metal Complexes with Benzohydrazide Schiff Base as Potential Bacterial and Fungi Inhibitors

The biochemical properties of metal complexes containing benzo hydrazide Schiff base have been reported by numerous researchers worldwide in various ways. In this work, the evaluation of biochemical roles of the metal complexes with benzo hydrazide Schiff base activity as anti-gram positive and gram-negative bacteria, as well as antifungal agents, were observed. The use of various techniques, including the induced fit docking methodology, the density functional theory method, and pharmacokinetics investigations with the ADMETsar software, this work has shown the antibacterial and antifungal properties of the examined compounds have been observed to enhance the novelty of work. Thus, the non-bonding interaction between the studied ligands and Staphylococcus aureus glutamine amidotransferase GatD (PDB ID: 5n9m), Gram Negative Bacteria (GNCA) Class A beta-lactamase (PDB ID: 5fqm), and fungal 1,3-beta-glucan synthase (PDB ID: 8jzn) was investigated using molecular operating environment (MOE) software. The optimization of the studied compounds was carried out using the density functional theory method via Spartan 14 software. Furthermore, the ADMETSar software was used to carry out the pharmacokinetics. Compound M4 outperformed the other compounds in this experiment in terms of HOMO energy interaction. Also, regarding energy gap and electron acceptance from neighboring molecules, compound M2 had a higher propensity than the other compounds under investigation. Moreover, compound M6 showed the most significant potential to inhibit all the investigated targets compared to the reference molecule and the other studied compounds using the molecular modeling method. In addition, the ability of compound M6 to function as a drug-like agent was demonstrated by the ADMET research when compared with the reference compound.