Two novel copper-based coordination polymers (Cu-CPs) had been presented based on mixed ligands. The synthetic Cu-CP-1 and Cu-CP-2 were derived from a combination of two distinct forms of “V”-shaped bis-pyridine-bis-amide ligands and 1,2,4-benzenetricarboxylic acid (1,2,4-H3BTC). Distinct grid windows were seen in the simplified two-dimensional (2D) layers of the Cu-CPs due to the variable length of ligand regulation. These Cu-CPs had the potential to act as urease inhibitors (UIs), and the mechanisms responsible for their inhibition were extensively studied. The results indicated that both Cu-CPs exhibited significant urease inhibitory activities with urease inhibition rates of 88.02 % and 88.87 % at 100 µM and semi-inhibitory levels of IC50 of 0.92 ± 0.05 µM and 0.87 ± 0.03 µM, respectively. Furthermore, the inhibitory activities of the Cu-CPs were higher than those of the standard thiourea. An investigation of the enzyme kinetics of the Cu-CPs using Lineweaver–Burk (L–B) plots at various inhibitor doses demonstrated their non-competitive inhibitory nature, enhancing our comprehension of the possible mechanism by which these Cu-CPs exert urease inhibition. Furthermore, molecular docking was used to verify the interactions between Cu-CPs and the urease active site. The findings of the urease inhibition studies were good, and the impact of Cu-CP complexes on urease inhibition was examined using density functional theory (DFT) simulations.
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