Single crystal X-ray diffraction analysis, spectroscopic measurement, quantum chemical studies, antimicrobial potency and molecular docking of a new [Co(NCS)4]2(C6H17N3)2·4H2O coordination compound based on piperazine-thiocyanate as co-ligand

Abstract

A new cobalt (II) complex was synthesized and characterized by physicochemical evidences. According to crystallography study, the molecular structure consisting of anionic hybrid layer, while [C6H17N3]2+ cations, are mainly trapped onto successive between these latter, forming corrugated organic layers. This analysis suggests a distorted tetrahedral geometry around cobalt (II) having a CoN4 coordinating atmosphere. The crystal packing is stabilized by intra- and intermolecular hydrogen bonds. The vibrational properties were discussed by infrared spectroscopy to identify functional groups. Hirshfeld surface analysis and corresponding 2D fingerprint plots have been performed in order to elucidate short contacts resulting from the structural data. The new compound gave strong antimicrobial potential against the most treated microbial pathogens, with lysozyme and anti-biofilm activities. Molecular docking interactions between the complex and Salmonella enterica protein 4K6L forming conventional hydrogen bonds with amino acid residues LYS E:83 G:128, ARG C:90 and ASP E:87 with bond lengths of 2.35, 2.40 and 3.53 Å, respectively, and a binding affinity of -4.2 Kcal/mol. The complex [Co(NCS)4]2 (C6H17N3)2. 4H2O bonded with the protein 7EE6 with binding affinity of about -4.3 Kcal/mol forming conventional hydrogen bonds with amino acid residues LYS A:90, ASN B:90, ETH E:88, LYS G:242, ASN B:87 and GLU G:23 with bond lengths of 2.68, 2.82, 241, 2.65, 3.59 and 3.78 Å, respectively. From these results, despite not matching the docking performance of doxycycline and ciprofloxacin, the compound displayed considerable biological feasibility. Therefore, the study leaves space for experimental studies.