What question did this study set out to answer?

The study aims to evaluate the anticancer properties of iron complexes and their interactions with biological systems.

April 3, 2026

Exploration of the Anticancer Efficacy and In Silico Drug Screening Study of Fe(II) and Fe(III) Complexes of Schiff Base and Phenanthroline Ligand

Key Points

The study aims to evaluate the anticancer properties of iron complexes and their interactions with biological systems.
Synthesis of Fe(II) and Fe(III) complexes with Schiff base and phenanthroline ligands.
Characterization using FTIR, HRMS, and UV-vis spectroscopy.
Computational studies to determine the geometry and interactions using DFT.
Assessment of DNA cleavage efficacy and binding properties to bovine serum albumin.
ADMET profiling to evaluate drug-like properties.
The complexes exhibit hydrolytic DNA cleavage with binding constants around 10^5 M^-1.
Complex 1 shows superior biological activity over complex 2 due to the softer nature of Fe(II).
Good binding capabilities to BSA were confirmed through molecular docking.
Complex 1 meets Lipinski's rules indicating favorable pharmacokinetic properties.

Abstract

To check the hard-soft nature of metals on biological interaction, heteroleptic compounds FeII(L1)(L2)(1) and FeIII(L1)(L2)Cl (2) were prepared where ligands are (2-hydroxy-1-naphthylidene-o-aminophenol) L1 and 1,10-phenanthroline L2. Complexes are characterized by Fourier transform infrared spectra (FTIR), high resolution mass spectrometry (HRMS), and UV-vis spectroscopic techniques. Square pyramidal geometry of the complex 1 was determined using computational study density functional theory (DFT) function (B3LYP/ LANL2DZ). The characteristic Fe(II) to Fe (III) oxidation and Fe(III) to Fe(II) reduction peaks were observed in the desired potential range for complexes 1 and 2, respectively. Iron complexes demonstrated anticancer effective hydrolytic DNA cleavage efficacy and efficient groove binding prosperity toward DNA with intrinsic and apparent binding constant values of the order of 105 M-1. The complexes displayed good binding capabilities to carrier protein bovine serum albumin (BSA). The experimental DNA and BSA binding nature was validated through molecular docking study. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET)drug screening profiling indicates that complex 1 satisfies all of Lipinski rule with good cell permeability, solubility, lipophilicity, and nontoxicity. Complexes show efficient anticancer activity in MCF-7 cell lines through apoptotic pathway. Complex 1 is found to have better biological activity compared to 2 due to softer nature of Fe(II) ion.

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