Synthesis, characterization, DFT studies, and molecular docking ofFe(III) complex containing β–amino alcohol ligand

In this project, a new complex of Fe(III), [Fe(L)(NO۳)(H۲O)۲]۲+ (L: (۲-((۲-((۲-hydroxyethyl)amino)ethyl)amino)cyclohexane-۱-ol)), was prepared and identified by elementalanalysis, FT-IR spectroscopy, and DFT studies. The L unit is a potentially tetradentate ligand thatcan be bound to the metal atoms through two N-atoms and two O-atoms but in this complex, theligand acted as tridentate and formed two five-membered chelate rings. As shown in the structureof the compound (Figure ۱), the complex has a FeN۲O۴ environment, so the coordination numberof the Fe(III) ion is ۶ which proves that the geometry of the complex is octahedral. The structurewas optimized with the Gaussian ۰۹ software [۱] and calculated for an isolated molecule usingDensity Functional Theory (DFT) [۲] at the B۳LYP/۶-۳۱G(d,p) and B۳LYP/LanL۲DZ level oftheory for L and complex, respectively. However, since Gaussian provides the sum of electronicand thermal free energies, there is a shortcut: namely, to simply take the difference of the sums ofthese values for the reactants and the products. For example, using the information extracted fromGaussian, the Gibbs free energy of the reaction can be calculated simply by: ΔG = ΔGproducts -ΔGreactants = -۰.۱۳۶۹۴۶ u.a [۳]. Molecular docking showed that the complex has close fitness scores(In interaction with the CatB protein) compared to doxorubicin (anticancer drug) thus we suggestthat studying the anticancer activities of this compound could be interesting (Figure ۲).

کلیدواژه ها:

Amino Alcohol ، Free Gibbs Energy ، DFT Calculation ، Docking Study