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

Two 1-D, 2-D, 3-D supramolecular Ag(I) complexes, namely [Ag(L1'-N,N')2]center dot(NO3) (1) and [Ag(L2-N,O)2]center dot(NO3) (2) (L1' = 2-(2-thiazolyl)-4-methyl-quinazoline-N3-oxide, L2 = 2-(6-bromopyridinn-2-yl)-4-methyl-1,2-dihydroquinazoline-N3-oxide), were synthesized by the complexation of silver(I) nitrate and corresponding N-heterocycle ligands L1 and L2 (L1 = 2-(2-thiazolyl)-4-methyl-1,2-dihydroquinazoline-N3-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 "infinity" 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).