Two 1-D, 2-D, and 3-D silver(I) complexes: Crystallography, spectroscopy, bacteriostatic activity studies and TD/DFT calculation, Hirshfeld surface analysis

• A possible mechanism for the formation of L 1 ʹ was proposed. • ESP calculation results manifested the charge distribution and Hirshfeld surface analyses were also further investigated. • The possible interaction with the ligand and both complexes was explored by molecular docking simulation with 3t88 and 3q8u. Two 1-D, 2-D, 3-D supramolecular Ag(I) complexes, namely [Ag( L 1 ʹ -N,N') 2 ]·(NO 3 ) ( 1 ) and [Ag( L 2 -N,O) 2 ]·(NO 3 ) ( 2 ) ( L 1 ʹ = 2-(2-thiazolyl)-4-methyl-quinazoline-N 3 -oxide, L 2 = 2-(6-bromopyridinn-2-yl)-4-methyl-1,2-dihydroquinazoline-N 3 -oxide), were synthesized by the complexation of silver(I) nitrate and corresponding N -heterocycle ligands L 1 and L 2 ( L 1 = 2-(2-thiazolyl)-4-methyl-1,2-dihydroquinazoline-N 3 -oxide). Complexes 1 and 2 were characterized and analyzed by elemental analysis, spectroscopy and X-ray crystallography. In the crystal structures, tetra-coordinated 1 and 2 formed an infinite 1-D chain-like, especially, 1 further assembled into 2-D infinity symbolic “∞” layered and 3-D fullerence-like whereas 2 constituted helical supramolecular skeleton. Antibacterial experiments illustrated that Ag(I) complexes have better bacteriostatic activity than the monomer ligands and metal salts. Molecular docking was performed based on the total energy of two bacterial proteins such as Escherichia coli (pdbid: 3t88) and Staphylococcus aureus (pdbid: 3q8u). The binding of all compounds to bacterial target proteins was identified. DFT was used to optimize the structures of Ag(I) complexes and calculate the frontier orbital energy of the molecules. The rationality of the experimental results was confirmed by combining TD-DFT simulation with the UV-vis spectra. Electrostatic potentials (ESP) calculations were used to forecast the electrophilic and nucleophilic attack sites on the molecular. The non-covalent interactions were investigated by Hirshfeld surface analysis (HSA) and molecular region indication analysis (IRI). Two 1-D, 2-D, 3-D supramolecular Ag(I) complexes, namely [Ag( L 1 ʹ -N,N') 2 ]·(NO 3 ) ( 1 ) and [Ag( L 2 -N,O) 2 ]·(NO 3 ) ( 2 ) were synthesized by silver(I) nitrate with N -heterocycle ligands L 1 and L 2 . The possible reaction mechanism for the formation of L 1 ʹ also was proposed. Both complexes were characterized by spectroscopic methods, X-ray crystallography, and elemental analysis, as well as ESP, HSA, fingerprints, IRI, and TD/DFT studies. The bacteriostatic activities of all compounds were further explored by molecular docking simulation with 3t88 and 3q8u.