Synthesis and Quantum Chemical Calculations of Nano-Sized Metal (III/II) Complexes of Furan-Based Schiff Base for Promising Therapeutic Studies: Interaction With Biomolecules, Antioxidant Activity, in Vitro Cytotoxicity, Apoptotic Activity, and Cell Cycle Analysis

Abstract

A new six-novel tetradentate ligand, [N, N′-(1,2-phenylene)bis(1-(5-(2-fluorophenyl)furan-2-yl)methanimine)) nano-sized metal complexes [Cr (III) (C1), Fe (III)(C2), Co (II)(C3), Ni (II)(C4), Cu (II)(C5), and Cd (II)(C6)] were synthesized. The complexes were characterized using analytical methods and diverse spectroscopic tools. The spectral data of the metal (III/II) complexes suggest that the ligand coordinates as a tetradentate agent through two imine nitrogen (N) atoms and two furan oxygen (O) atoms. The octahedral (C1–C6) was the suggested geometry for the complexes. The present study has discussed the computational details of the theoretical calculations (DFT) of the complexes. Theoretical optimization employing the density functional theory (DFT) was accomplished on the molecular structures of the compounds in question. The TEM, XRD, and AFM of the studied complexes unveiled distinct and strong diffraction peaks, signifying their crystalline nature, and providing evidence of their particle sizes being within the nano-size. The chemical nuclease activities of the complexes have been explored by using UV–Vis and viscosity quantification techniques. The in vitro anticancer activity of the compounds was evaluated against MCF7, HCT-116, and HepG-2 cell lines. Among all the complexes, it was revealed that complex C6 was the most potent and least toxic against HepG-2 cell lines based on IC₅₀ and selective indices (SI) values. Further research showed that complex C6 could also induce G2 and S-phase cell cycle arrest.