Synthesis, crystal structure, evaluation of urease inhibition potential and the docking studies of cobalt(III) complex based on barbituric acid Schiff base ligand

The discovery of metal-based complexes as potent urease inhibitor is a challenge. In this work, the new [CoL2] NO3 complex of the barbituric acid based ligand, 5-((benzylamino)methylene)-1,3-dimethylpyrimidine2,4,6(1H,3H,5H)-trione (HL) was synthesized. The structural features of the synthesized Co(III) complex were assigned using the single crystal X-ray diffraction techniques, Hirshfeld analysis, DFT calculations and other physicochemical techniques. Its structure comprised CoN4O2 coordination sphere with two ligands units (L-) as mononegative tridentate NNO-donor ligand. The potency as urease inhibitor was evaluated in vitro. The [CoL2] NO3 complex (IC50 = 16.0 +/- 0.54 mu M) is better inhibitor than the drug acetohydroxamic acid as a reference (IC50 = 20.3 +/- 0.43 mu M). The docking studies of the [CoL2] NO3 was carried out using the active center of Jack Bean Urease (PDB 4GY7), and the resulting poses were analyzed visually to understand the interaction pattern.