Synthesis and characterization of the new Cobalt(II) amino alcoholcomplex: A combined experimental, computational, and docking studies

In this work, a new complex of Co(II), [Co(L۱)(L۲)(NO۳)(H۲O)], with ۲-(۲-aminoethylamino)ethanol (L۱) and ۴,۴-Bipyridine (L۲) was prepared and characterized byelemental analysis, molar conductivity and FT-IR spectroscopy. As it is shown in Figure ۱, thecoordination number of the Cobalt(II) ion in the compound is six and the geometry of the complexis octahedral. The L۱ unit which is based on Cambridge Structural Database(CSD) ([۱]) is apotentially tridentate ligand that can be bind to metal atoms through two N-atoms and one O-atom.In this structure, the ligand was fully coordinated and formed two five-membered chelate rings.The structure was optimized with the Gaussian ۰۹ software and calculated for an isolated moleculeusing Density Functional Theory (DFT) at the B۳LYP\۶-۳۱G(d,p) level of theory for ligands andB۳LYP\LanL۲DZ for the complex. The predicted free Gibbs energy of the reaction is -۷۶.۵۳۶۶u.a. For predicting the biological activities of the complex, interactions of this compound withmacromolecule receptors, using Gold docking software ([۲]), were studied. Docking calculationshowed that the complex (interaction with CatB) worked better than the anti-cancer drug,Doxorubicin, thus we suggest that studying the anticancer activities of this compound could beinteresting (Figure ۲).

کلیدواژه ها:

Biological activity ، Coordination chemistry ، Docking study ، Gaussian ، DNA