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 1H-NMR, FT-IR, and single-crystal X-ray diffraction (SCXRD) analysis. The Ag(I) complex crystallizes in monoclinic space group P21/n. The crystal structure shows an Ag(I) metal coordinated with the secondary ligand tetrahydropyrrole (THP). The molecular structure of the dinuclear [Ag2(C11H9N3O2S)2.(C4H8N)2]n displays the two-dimensional polymeric chain linked via Ag1 metal atom to amino nitrogen N1(Ag1-N1 = 2.831 angstrom). The crystal structure of Ag(I) complex reveals an argentophilic interaction with Ag1-Ag1a distance of 2.9625(4) angstrom, showing distorted pyramidal shape and geometry index tau 5 = 0.51 for Ag1. The Ag1a forms distorted tetrahedral coordination behavior and geometry index tau 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 Kb (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.