A new tetra-coordinated copper(II) complex: Synthesis, characterization,DFT studies and investigating interaction with Biomacromolecules

In the present work, the reaction of CuCl۲.۲H۲O with ۲-(۲-(۲-hydroxyethylamino)ethylamino)cyclohexanol, (HEAC), in methanol in the presence of ۴,۴-bipyridine led to the [Cu(HEAC)(Cl)۲(bipy)]. The complexes were identified by elementalanalysis, FT-IR spectroscopy, and DFT studies. As shown in (Fig.۱), In the structure, thecoordination number of the Cu(II) ion in the compound is four and the complex has a CuN۲Cl۲environment. According to the τ value (τ =۱.۰), the geometry of the Cu is an ideal square-planer.As well as equation (Eq.۱) illustrates Gibbs free energy changes (ΔG) at correspondingtemperatures to determine the spontaneous or non-spontaneous process of the reaction([۱]). Thepredicted free energy of the reaction is -۰.۱۵۷۵۵۵ u.a. Molecular docking is done between a smallmolecule (complex) and a target macromolecule (protein and DNA) and is considered a key toolin drug design([۲]). Docking calculation (Fig.۲) showed that the complex has higher fitness scoreswith CatB, rHA, and RNR proteins compared to doxorubicin (anticancer drug), thus we suggestthat studying the anticancer activities of this compound could be interesting. ΔGreaction= ΔGproducts- ΔGreactants(۱)