Preparation, Characterization, In Vitro Antibacterial Activity, and Molecular Docking Simulation of a Novel Two‐Dimensional Silver Coordination Polymer With Bridged Sulfonamide Ligand
Parisa Dehghan, Masoumeh Tabatabaee, Seyed Morteza Seifati, Michal Dušek, Monika Kučeráková4‐methyl‐N‐(4H‐1,2,4‐triazol‐4‐yl)benzenesulfonamide ( L ) was prepared from the reaction of p‐toluenesulfonyl chloride with 4‐amino‐4H‐1,2,4‐triazole. The reaction of L with AgNO 3 led to a novel silver coordination polymer [Ag 2 ( L ) 2 ] 2 . L was characterized by elemental analysis, IR spectroscopy, and 1 H‐NMR, and 1 was characterized by IR spectroscopy, elemental analysis, and X‐ray diffraction. According to structural analysis, the polymeric complex contains Ag(I) ions bridged by deprotonated sulfonamide ligand. Each ligand ion is connected to four Ag(I) ions via its two endocyclic nitrogen atoms of 1,2,4‐triazole moiety, a nitrogen atom, and an oxygen atom of the sulfonamide functional group. The Ag(I) ion is four‐coordinated by one oxygen and three nitrogen atoms of four different ligands, resulting in a distorted tetrahedral arrangement. The antibacterial assay demonstrated that compound 1 exhibited moderate to considerable inhibitory action against the examined microorganisms, with MIC values ranging from 0.078 to 2.5 mg/mL. A molecular docking simulation proved that 1 interacts efficiently with E. coli dihydropteroate synthase (DHPS), consistent with their demonstrated biological activity. The docking results revealed a favorable binding conformation with a RMSD of 4.5 and a binding free energy of −3.43 kcal/mol. The results demonstrate the potential of 1 as a promising candidate for a lead antibacterial agent.