Synthesis, Characterization, and Molecular Docking Simulations of Iron, Copper, and Chromium Complexes with Target Biomacromolecules, Coupled with Theoretical (DFT) Studies

Mardani, Zahra; Javid, Shiva

doi:10.22075/chem.2026.41875.2473

Synthesis, Characterization, and Molecular Docking Simulations of Iron, Copper, and Chromium Complexes with Target Biomacromolecules, Coupled with Theoretical (DFT) Studies

Document Type : Original Article

Authors

zahra mardani

shiva javid

Department of Inorganic Chemistry, Faculty of Chemistry, Urmia University, Urmia 57561–51818, I.R of Iran

10.22075/chem.2026.41875.2473

Abstract

The ligand 2-(2-(2-hydroxyethylamino)ethylamino)cyclohexanol (HEAC) was synthesized via the ring-opening of epoxycyclohexane with 2-(2-aminoethylamino)ethanol and confirmed using 1H-NMR and FT-IR spectroscopy. Subsequently, through the reaction of this ligand in the presence of 4,4-bipyridine, new complexes of iron(II), copper(II), and chromium(III) metals were prepared and characterized using spectroscopic methods (FT-IR), ICP-OES elemental technique, physical methods (conductivity and melting point), and elemental analysis. Experimental results and DFT calculations indicated a pentacoordinate geometry for the Fe(II) and Cu(II) complexes and a hexacoordinate geometry for the Cr(III) complex in the monomeric models. Molecular docking simulation showed that the synthesized complexes, compared to the reference drug doxorubicin, some of the synthesized complexes showed higher GOLDScore values for interactions with the binding sites of the CatB, rHA, and RNR proteins, such that the highest GOLDScore value of 27.79 was reported for the interaction of complex (1) with the CatB protein. These theoretical findings demonstrate the high potential of the aforementioned complexes for future biological studies and in vivo evaluations.

Keywords

HEAC ligand

4,4-bipyridine , Metal Complexes, DFT calculations ,molecular docking, CatB protein, biological studies

Subjects