Novel Macrocyclic Bidentate Schiff’s base Hg (II) Complexes, Hirshfeld surface analysis, NCI analysis, and Antimicrobial activity studies

Abstract

The authors synthesized and characterized macrocyclic complex compounds of the general formula [M-LX2], where M is Hg (II). They created a number of unimolecular Schiff base complexes of mercury (II) comprising bidentate ligands with N donors. The macrocyclic ligands were used to create the complexes (MCl2L) in methanol. This includes various experimental techniques such as spectroscopy (UV–Vis, IR, and NMR), powder-XRD to characterize the complexes and verify theoretical predictions. By further studying how intermolecular contacts impact the crystal packing of ligand, we used Hirshfeld surface analysis and corresponding 2D fingerprint plots of trimesic acid. The antimicrobial findings for Gram-positive and Gram-negative bacterial and fungal strains were also analyzed using Protein-Ligand Interaction Profilers (PLIP) and Molecular Docking (MD). In silico investigations employ molecular docking to establish a connection between the targeted proteins accountable for bacterial or cancerous characteristics and the experimental binding outcomes of complexes. The study specifically focused on the E. coli enzyme (PDB: 3T88).