Fabrication, structural, elucidation and biological evaluation of bioactive macrocyclic complexes through in-vitro and in-silico approaches

Using a non-template approach, a series of divalent Co2+, Ni2+, and Cu2+ containing macrocyclic complexes were synthesized. In this method, the condensation of dimedone and triethylenetetramine occurs in the absence of metal ions, resulting in the formation of a novel macrocyclic moiety. This moiety reacts with transition metal ions to form a macrocyclic complex. The ligand and its complexes were elucidated using spectroscopic and physicochemical techniques. These techniques suggest that the complexes of Co2+ and Ni2+ have octahedral geometry, whereas the Cu2+ containing complexes exhibit distorted octahedral geometry around the metal ion. Density functional theory was used to evaluate various quantum parameters for analyzing the stability orders of ligands and complexes in the solid state. Furthermore, the biological potential of the newly synthesized macrocyclic ligand and its complexes, such as antimicrobial and antioxidant activities, were evaluated. Their results revealed that all the complexes have remarkable biological potential. Additionally, a docking study was used to support the results of antimicrobial activity by determining the binding energy between the complex and proteins. Moreover, an in silico technique was used to study the drug-likeness behavior of the newly synthesized complexes.