Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity
Abstract
Abstract The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were characterized using elemental analysis, magnetic susceptibility, molar conductivity, FTIR, and UV–Vis spectroscopy, the computational path helped with further structural investigation. The solubility test on the TSC and its complexes revealed their solubility in most organic solvents. DFT computational analysis was performed, and quantum reactivity parameters of the octahedral optimized complexes were calculated to describe the reactivity via the stability states of the synthesized complexes. FMOs map was generated to confirm similar findings and MEP analysis was applied to elaborate the important electrophilic and nucleophilic sites on the studied surfaces. Also, other important topological analyses such as electron localization function and reduced density gradient, to establish the favorable noncovalent interactions, were studied. In silico molecular docking approach was studied against the gram-positive bacteria Bacillus cereus to predict the potent inhibition behavior of the studied complexes. The findings summarized the inhibition prediction of the most interactive [NiL2Cl2], then [FeL2Cl2] complexes as confirmed by the binding energy values (− 7.1 kacl/mol and − 6.4 kacl/mol, respectively). Another In silico results, with gram-positive bacteria (S. aureus), estimated similar…
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