Exploring a Silver(I)–Pyrimidine Complex in Targeted Antimicrobial Action: Structural Control and Ion‐Release Mechanism

We report the self‐assembly synthesis of a silver(I) coordination compound of 2,4‐diamino‐6‐chloropyrimidine (L), [Ag(L) 2 ]·2(L)·NO 3 , which exhibits controlled Ag + ion release through dynamic metal–ligand interactions that bridge coordination chemistry and biological function. Reaction and crystallization conditions were optimized using triethylamine, imidazole, and their derivatives, enabling quality crystal growth. AgL 2 was fully characterized in solution and in the solid state by ultraviolet–visible and fluorescence spectroscopy, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, high‐resolution mass spectrometry, and single‐crystal X‐ray diffraction. Hirshfeld surface and topological analyses revealed intermolecular contacts governing crystal stability. The AgL 2 remained stable in aqueous and saline media for over 24 h, while electrospray ionization mass spectrometry detected Ag(I)L and Ag(I)L 2 species, indicating strong coordination and partial stepwise dissociation, which are correlated with the biological activity. Computational (molecular docking, molecular dynamics, and adsorption, distribution, metabolism, and excretion) and experimental studies revealed potent antibacterial activity against Gram‐positive and Gram‐negative strains, notable antifungal activity, and moderate antileishmanial effects. Mechanistic insights from MD simulations, and time‐dependent NMR experiments suggest the ligand acts as a carrier, promoting gradual Ag + ion release and enzyme interactions responsible for antimicrobial action. These results elucidate the chemical–biological mechanism of AgL 2 in silver‐mediated antimicrobial pathways.