An insight into the cytotoxic, antimicrobial, antioxidant, and biocontrol perspective of novel Iron(III) complexes of substituted benzimidazoles: Inhibition kinetics and molecular simulations.

Mononuclear complexes [FeClL(OH)] (L = L, L) were designed and synthesized by combining FeCl with 2-(3'-Aminophenylbenzimidazole) (L) and 2-[(3'-N-Salicylidinephenyl)benzimidazole] (L) and were characterized by physico-analytical strategies. The redox properties of the complexes were disclosed by the cyclic voltammetric method. Further, the interactions of complexes with proteins were studied by performing molecular docking engaging protein models of common cancer therapeutic targets to foresee their affinity to bind to these proteins. The complexes evidenced better protein-ligand docking (-8.4 and -9.0 kcal mol) and higher binding energies than their ligands. However, the L complex displayed improved binding free energy (-33.576 ± 1.01 kcal mol) compared to the other complexes and individual ligands. These compounds were screened for cytotoxic assays against triple-negative breast cancer cell lines (MDA-MB-468 cells), anti-inflammatory, antimicrobial, and antioxidant properties. The study complemented the assay; therefore, these compounds may be a viable choice for expanding anticancer therapy. Additionally, the L showed better biocontrol activity owing to the enhanced growth of Trichoderma and inhibited the growth of .Communicated by Ramaswamy H. Sarma.