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

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.