Applied Chemistry Today

Applied Chemistry Today

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 1
shiva javid 2
1 Department of Inorganic Chemistry, Faculty of Chemistry, Urmia University, Urmia , I.R of Iran
2 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