Silver-Based 3D-Supramolecular Metal–Organic Framework: Crystallographic Evaluation, Antibiotic, Anticancer, and Visible-Light-Driven Photocatalytic Activity

A new dinuclear two-dimensional metal–organic framework (MOF) Ag(I) complex of 4-amino-N-pyridin-2yl-benzenesulfonamide (Ag-sprd) was successfully synthesized and characterized by 1 H-NMR, FT-IR, and single-crystal X-ray diffraction (SCXRD) analysis. The Ag(I) complex crystallizes in monoclinic space group P2 1 /n. The crystal structure shows an Ag(I) metal coordinated with the secondary ligand tetrahydropyrrole (THP). The molecular structure of the dinuclear [Ag 2 (C 11 H 9 N 3 O 2 S) 2 .(C 4 H 8 N) 2 ] n displays the two-dimensional polymeric chain linked via Ag 1 metal atom to amino nitrogen N 1 (Ag 1 -N 1 = 2.831 Å). The crystal structure of Ag(I) complex reveals an argentophilic interaction with Ag 1 -Ag 1 a distance of 2.9625(4) Å, showing distorted pyramidal shape and geometry index τ 5 = 0.51 for Ag1. The Ag1a forms distorted tetrahedral coordination behavior and geometry index τ 4 = 0.54. The Ag(I) complex exhibited remarkable photo-degradation of 98.49% within 120 min against the methylene blue (MB) in visible light radiation. Furthermore, we explored interconnects and interaction energy in crystal packing, complex’s active and non-active surfaces, the Hirshfeld surfaces (HS), and energy framework analysis. The stability of the molecule was assessed using DFT calculations like MEP, MPA, HOMO–LUMO energy, and global reactivity descriptors parameters. The K b (binding constant) value was obtained for the binding behavior of the Ag(I) complex towards CT-DNA by UV–Vis. absorption titration, confirming the intercalation mode of binding. The Ag(I) complex shows higher inhibitory activity and lower toxicity tendencies than the sprd ligand against a panel of gram (+ ve) and gram (− ve) organisms, according to data of minimum inhibitory concentration (MIC) and cytotoxicity, respectively. Bioinformatics prospecting of biological activities of a compound was carried out using Molinspirational and ADMET-SAR studies.