Rational Design and Evaluation of Two Novel Copper‐Based Coordination Polymers as High‐Performance Dual‐Functional Inhibitors for Enhanced Nitrogen Use Efficiency in Agriculture

ABSTRACT 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, [Cu 2 (3‐padpe) 2 (5‐MIP) 2 (H 2 O) 2 ] n ( Cu‐CP‐1 ) and {[Cu(3‐padpe)(2,5‐tdca)(H 2 O)]·H 2 O} n ( Cu‐CP‐2 ), were rationally designed and synthesized via hydrothermal methods. Both compounds exhibited potent urease inhibitory activity with IC 50 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 NH 4 + ‐N retention and reduced NO 3 − ‐N and NO 2 − ‐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.