Ultrasound‐Assisted Synthesis and Comprehensive Characterization of Nanosized VO(II), Fe(III), and Ru(III) Complexes: From Density Functional Theory/Nonlinear Optical Properties to Pharmaceutical Applications and Docking Insights

This research details the preparation of ultrafine particulate matter through high-frequency sound wave-facilitated chemical assembly. The ultrasonic irradiation method enhances reaction kinetics, facilitates uniform nanostructure formation, and provides an eco-friendly approach to complex synthesis. Density functional theory calculations were employed to investigate the electronic structures, optimized geometries, and stability of the complexes. The theoretical findings provide insights into the molecular orbitals, charge distribution, and reactivity indices of the complexes. Furthermore, the pharmaceutical potential of the synthesized complexes was assessed through in vitro antimicrobial and anti-cancer assays, revealing enhanced bioactivity compared to the free ligand. The antioxidant activity of nanosized complexes was assessed using the DPPH radical scavenging assays, highlighting their potential as effective free-radical inhibitors. The results indicate the biological activity of the compounds following the sequence: CHBPIRu > CHBPIV > CHBPIFe > CHBPI ligand. Molecular docking simulations were performed to explore the binding interactions of the complexes with biological macromolecules, demonstrating strong affinity towards key enzymatic targets. The findings from this study highlight the synergistic effects of nanostructuring and ultrasound-assisted synthesis in enhancing the physicochemical and biological properties of transition metal complexes. The combination of experimental and theoretical approaches provides a comprehensive understanding of these novel hydrazone-based metal complexes.