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Graphical Abstract Abstract The present work undertakes the study of novel hybrid compound, which have been obtained due to the interaction of organic and inorganic entities with cobalt transition metal. The novel solid-state complex (2-ethylpiperaziniumtetrachlorocobaltate(II)) was synthesized and characterized using several physic-chemical techniques, such as single crystal X-Ray diffraction analysis, spectroscopic measurements, intra and intermolecular studies and DFT calculation, thermal and biological properties. It crystallizes in orthorhombic system with space group Pbca. The atomic arrangement of (C6H16N2)[CoCl4] can be described as an alternation of organic and inorganic layers along the b and c axis, which are interconnected by hydrogen bonds. Hirshfeld surface, topological-In-moleculs (AIM) and natural bond orbital (NBO) were conducted to investigate intermolecular interactions. The reduced density gradient (RDG) was used to study non-covalent interactions. In this study present the crystal structure studies, characterization, electronic properties investigation, and the in-silico biological activities of (C6H16N2)[CoCl4] hybrid material against 6PXZ, 6RK2 and 6Y8Q bacterial receptor proteins. The electronic structural properties were elucidated within the framework of density functional theory (DFT) computations at the PBE0-D3/gen/6-311++G (d, p)/LanL2DZ level of theory and the associated results were compared with experimental data to investigate the antioxidant properties of single Cobalt (II) metal complex. The interaction between the ligand and the receptor proteins has the following binding affinities: 5 kcal.mol-1, -6 kcal.mol-1 and -5 kcal.mol-1 for 2EPCO_6PXZ, 2EPCO_6RK2 and 2EPCO_6Y8Q protein-complex interactions, respectively. However, the commercial drug when bind with the selected protein had lower docking scores: cycloserine_6PXZ, cycloserine_6RK2 and cycloserine_6Y8Q with respective binding affinity values of -4.0 kcal.mol-1, -4 kcal.mol-1 and -1 kcal.mol-1. Finally, thermal analysis techniques (ATD/TG) were carried out to account for the thermal decomposition of complex. |
