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Three new azamacrocylic complexes of divalent transition‐metal ions were synthesized by taking Co(II), Ni(II), and Cu(II) metal ions as templates. The macrocyclic ligand (12Z,52Z,54E)‐11,12,13,14,15,16,51,52,53,54,55,56‐dodecahydro‐2,4,6,8‐tetraaza‐1 (2,4),5(4,2)‐pyrimidine‐3,7(1,2)‐dibenzenacyclooctaphane‐16,56‐dione was derived from o‐phenylenediamine (OPD) and 2‐thiobarbituric acid (TBA). All the complexes were fully characterized through spectroscopic techniques and elemental analyses. The structures of the macrocyclic complexes were determined by IR, UV–vis, ESI‐MS, TGA, molar conductance, magnetic moment, and electron spin resonance data. On the basis of the above studies, the complexes may be formulated as [MLX2], in which L is a macrocyclic ligand and X = CH3COO−. All the macrocyclic complexes were biologically screened to evaluate their antimicrobial efficacy. DNA binding study of two representative complexes was performed by UV–vis titrations. [ABSTRACT FROM AUTHOR]

In the present research work, four new 14‐membered tetraazamacrocylic complexes of Cobalt(II), Nickel(II), Copper(II) and Zinc(II) with (1E,14E)‐8,8,17,17‐tetramethyl‐2,5,11,14‐tetraazatricyclo[13.3.1.16,10]icosa‐1,5,10,14‐tetraene were synthesized using the template methodology that leads to the formation of a complex of type [MLX2] in which L is a macrocyclic ligand derived from ethylenediamine (ED) and 5,5‐dimethylcyclohexanedione (DCH) and X = Cl−/CH3COO−. Spectroscopic, physical, and analytical characterization of complexes was carried out with the assistance of infra‐red, nuclear magnetic resonance, electron spin resonance, Ultraviolet‐visible, powder X‐Ray diffraction, electron spray ionization ‐ mass spectroscopy (ESI‐MS), thermogravimetric analysis, magnetic susceptibilities, and carbon hydrogen nitrogen analysis. The information regarding the monomeric and nonelectrolytic behavior was elucidated from ESI‐MS and molar conductance values. Powder X‐Ray diffractogram studies point toward the crystalline or amorphous nature of the complexes. All the compounds exhibited the nonelectrolytic nature. Semiempirical calculations were performed using Gaussian 09 software and quantum chemical parameters were determined. Newly designed macrocyclic complexes were examined for their antifungal and antibacterial potency by the Agar well diffusion method. In‐vitro DNA binding studies were carried out in order to understand the extent and nature of binding shown by the complexes with the DNA. In addition to this, in‐silico absorption distribution metabolism excretion toxicity studies were also carried out for the interpretation of drug‐like properties in the newly synthesized complexes. [ABSTRACT FROM AUTHOR]