Preparation of novel [Co(SCN)4] hybrid material: crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control

The crystal structure of the title solvated coordination compound, [Co (SCN)(4) (BtaH)(2)]<middle dot>(BtaH)(2).6(H2O), consists of discrete complexes in which the Co2+ cations are sixfold coordinated by four N-bonded thiocyanate anions and two 1-H benzotriazolium molecules to generate distorted trans-CoN6 octahedra. The discrete entities are each connected by three solvate molecules into chains via strong O-H<middle dot><middle dot><middle dot>N hydrogen bonds. These chains are further linked by additional O-H<middle dot><middle dot><middle dot>N, N-H<middle dot><middle dot><middle dot>O, N-H<middle dot><middle dot><middle dot>S, O-H<middle dot><middle dot><middle dot>S and O-H<middle dot><middle dot><middle dot>O hydrogen bonds into a three-dimensional network. Within this network, channels are formed that propagate along the c-axis direction and embed additional acetonitrile solvent molecules that are hydrogen-bonded to the network. In addition, density functional theory (DFT) calculations using the M06-2X/gen method were used to study the system's electronic properties. Interestingly, molecular docking and topological analyses were performed on compounds against various target anti-inflammatory receptors to investigate which targets exhibit the best binding affinities and hydrogen-bonding interactions. Done. As a result, it exhibits excellent anti-inflammatory activity, making it a suitable drug candidate for inflammatory diseases.