Synthesis, structural characterization, DFT studies, hirschfel surface analysis, and molecular docking studies of a Cu(II) complex derived from salicylaldehyde

Abstract

A novel Cu(II) complex, designated as [(Cu)3(Saly)3], has been synthesized and studied using a variety of physiochemical methods, including elemental analysis, UV–Vis, and FT-IR spectroscopy. In order to further investigate the structure of the complex, single crystal X-ray crystallography has also been used, which reveals that the crystal exits in an orthorhombic system with the structural parametersa = 5.2212(4) Å, b = 10.5554(10) Å,c = 21.859(2) Å and Z = 4. The antimicrobial activity of the studied complex is carried out, suggesting it to be strong antimicrobial agent. For in silico studies, molecular docking simulations were performed on the crystal structure of target protein (PDB ID) 1DTD, 3FVU, and 4UXU in order to assess the ability of the investigated complex to attach to these target macromolecules.