1-D MOF [Ag₂(C₁₀H₁₀N₃O₃S)₂(C₄H₈N)₂]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

Abstract

Newly synthesized dinuclear crystalline polymer, the silver complex of bidentate Sulfamethoxazole (Ag-SMX) in the presence of secondary ligand pyrrolidine has been characterized by elemental, spectral (¹H-NMR spectra, FT-IR spectra, UV–Vis spectra.), powder XRD, and single-crystal X-ray diffraction (single-crystal) analysis. The synthesis molecular structure of the dinuclear [Ag₂(C₁₀H₁₀N₃O₃S)₂(C₄H₈N)₂]_n complex reveals a one-dimensional polymeric chain with seesaw geometry (τ₄ = 0.71): two silvers interlink each other by argentophilic interaction with Ag₁…Ag₂ separation distance of 3.0047(6) Å. The Hirshfeld surfaces (HS) and 2D fingerprint plots were used to examine the interconnects in the crystal packing. Molecule properties including MEP, MPA, HOMO-LUMO energy, and global reactivity descriptor parameters were computed to understand the molecule’s stability. From ADMET parameters, human Intestinal Absorbance data revealed that the compound has the potential to be well absorbed, and also Ag-smx complex cannot cross the blood-brain barrier (BBB). The capacity of the silver complex to interact with CtDNA was investigated using absorption spectroscopy and viscosity tests. The interaction between CT-DNA reveals that the Ag-SMX complex exhibits the strongest binding affinity among all known sulfonamide derivatives and their metal complexes. The silver complex has higher inhibitory action than the free SMX ligand, according to data from a panel of gram (+ve) and gram (-ve) organisms’ minimum inhibitory concentrations. In vitro cytotoxicity investigation revealed that the IC₅₀ value for Ag-SMX is 57.12 g/mL and for SMX is 100.90 g/mL against human lung cancer cell line (A549). This study revealed that, when compared to SMX free-ligand, Ag-SMX is the most effective in terms of cytotoxicity toward the human lung cancer cell line (A549 cell line). In under 120 min, the synthesized Ag-smx complex showed exceptional photo-degradation characteristics against methylene blue (MB) (10 ppm) in visible light radiation.

Communicated by Ramaswamy H. Sarma

Keywords:

• 1D MOF
• argentophilic interaction
• intercalation binding mode
• cytotoxicity
• visible-light-driven photocatalytic treatment

Acknowledgements

The authors would like to thank DST-FIST, New Delhi, for funding for single crystal XRD, as well as UGC New Delhi for Schrodinger software facilities under DSA-I and powder XRD facilities under DRS-II at the Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Anand, Gujarat, India. The author (Bhavesh N. Socha) is thankful to UGC CPEPA-II/2018-19/2442(11) programme of P.G. Department of Chemistry, Sardar Patel University, Vallabh Vidyanagar, Anand, Gujarat, India for project fellowship. We also acknowledge the help received from the Department of Chemistry, Sardar Patel University for biological studies. We are thankful to SICART, Vallabh Vidyanagar, Anand, Gujarat, India for FT-IR and ¹H-NMR data. The authors are also thankful to the P. G. Department of Applied and Interdisciplinary Sciences (IICISST), Sardar Patel University, Vallabh Vidyanagar, Gujrat, India for providing cell culture facilities.

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