Experimental Study, Theoretical Calculations, Investigation on the Molecular Docking, Spectroscopic Insights and Antimicrobial Appraisal of a New Co (II) Complex

Abstract

The new bis(1-4(chlorophenyl)piperazinium) tetraisothiocyanatecobaltate(II) crystal was prepared by slow evaporation method, and structurally characterized by single crystal X-ray diffraction analysis. The anhydrous compound (C10H14N2Cl)2 [Co(NCS)4] crystallized in the space group (P1, Z = 2), its structure consisted of NH2+ groups and inorganic anions, which are linked via N-H...S hydrogen bonds to form anionic layer's parallel to (a, b) plane. The organic cations are trapped between anionic layers to form a three-dimensional network structure. The inter-contacts in the crystal packing were envisioned quantitatively using Hirshfeld surface method by 2D fingerprint plots. The vibrational properties were discussed experimentally by means of IR spectroscopy. Electronic and computational features are examined by quantum chemical studies. The antimicrobial effects were surveyed in vitro against clinical bacterial strains. Molecular docking investigation divulged significant interactions and binding affinities into active sites. From these results, the Co(II) complex displayed considerable biological activity against Human Immunodeficiency Virus (HIV) II Protease.