Nanosized divalent transition metal ion‐prompted macrocyclic complexes: Synthesis, characterization, molecular modeling, and biological studies

Abstract

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 [MLX 2 ] in which L is a macrocyclic ligand derived from ethylenediamine (ED) and 5,5-dimethylcyclohexanedione (DCH) and X = Cl − /CH 3 COO − . 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. Invitro 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. K E Y W O R D Santimicrobial, macrocyclic, molecular modeling, template methodology

Synthesis, spectroscopic elucidation, density functional theory calculation, and molecular docking studies of a novel series of tetradentate macrocyclic Schiff base ligands and their Zn(II) complexes and investigations of their antimicrobial, anti‐inflammatory, and anticancer activities

“…For example, they have been identified as antioxidant, antifungal, antibacterial, anticancer, anti-inflammatory, and antiviral agents. 20,21 The research field dealing with Schiff base macrocyclic compounds is very broad, due in part to their potential interest in a number of interdisciplinary areas that include bioinorganic chemistry, 22 catalysis, 23,24 and magnetochemistry. 25,26 A number of important macrocyclic molecules that show biological activities including antibacterial, 27,28 antifungal, 29,30 antioxidant, 31 antitumor, 32 DNA binding, 33 and anticancer activities 34 have been reported.…”