Rational Design and Evaluation of Two Novel Copper-Based Coordination Polymers as High-Performance Dual-Functional...

The low utilization efficiency of nitrogen fertilizers poses significant economic and environmental challenges. To address this issue, the development of dual-functional inhibitors capable of simultaneously delaying urea hydrolysis and nitrification is highly desirable. In this study, two new copper-based coordination polymers, [Cu₂(3-padpe)₂(5-MIP)₂(H₂O)₂]_n (Cu-CP-1) and {[Cu(3-padpe)(2,5-tdca)(H₂O)]·H₂O}_n (Cu-CP-2), were rationally designed and synthesized via hydrothermal methods. Both compounds exhibited potent urease inhibitory activity with IC₅₀ values of 3.40 ± 0.01 µM and 9.15 ± 0.04 µM, respectively, significantly surpassing their organic ligands and reference inhibitors. Kinetic and molecular docking studies revealed that they act as uncompetitive inhibitors, binding to the enzyme-substrate complex through multiple hydrogen bonds and hydrophobic interactions. Soil incubation experiments demonstrated that Cu-CP-1 and Cu-CP-2 significantly prolonged NH₄ ⁺-N retention and reduced NO₃ ^--N and NO₂ ^--N accumulation compared to the control, suggesting a potential for improving nitrogen availability in soil. This work presents two promising candidates for nitrogen management and provides a foundation for future studies on structure-guided design of multifunctional agrochemical materials.