Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

• Published in: Inorganic chemistry communications 2023-12, Vol.158, p.111540, Article 111540
• Main Authors: Socha, Bhavesh N., Patel, Maheshkumar K., Pandya, Sachin B., Patel, Urmila H., Patel, R.H., Bhatt, Bhupesh, Bhakhar, Sanjay, Vekariya, Nikhil, Valand, Jignesh
• Format: Article
• Language: English
• Subjects: Crystallographic analysis; MIC and cytotoxicity activity; Quantum chemical analysis; Surface and interaction analysis; Visible-light -driven photo catalysts
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.111540

[Display omitted] •Crystal structure of Nickel complex sulfamethizole in presence of secondary ligand β-picoline is confirmed by single crystal X-ray diffraction studies.•Viscosity study suggests the intercalation mode of binding of the complex to DNA.•MIC and cytotoxicity activity remark that the complex are shows better activity and less-toxicity compared to free-ligand.•The charge transfer, reactivity, hardness, softness, electrophilicity properties are measured by HOMO-LUMO energy and Mullikan population analysis.•Photocatalyst degradation properties of Ni-smtz carried out again MB dye. This study reports the successful synthesis and characterization of a nickel complex of the sulfamethizole (smtz) ligand. The complex was characterized using 1H NMR and FT-IR spectroscopic analyses. The synthesized complex exhibited promising properties as a biological and visible light-driven photocatalyst. Under visible light radiation, it displayed remarkable photo-degradation capabilities, achieving a degradation efficiency of 91.2% within 80 min against a solution of methylene blue (MB) with a concentration of 10 PPM in 100 mL. To understand the complex's biological response, viscosity measurements were conducted to investigate its mode of binding with CT-DNA. The results demonstrated that the nickel complex exhibited stronger inhibitory activity and lower cytotoxicity compared to the smtz ligand, as evidenced by cytotoxic analysis and minimum inhibitory concentration (MIC) data against a range of gram-positive and gram-negative pathogens. Furthermore, the crystal structure of the complex was determined through single-crystal X-ray diffraction analysis, revealing its crystallization in the triclinic space group P-1. The asymmetric part of the unit cell consisted of a Ni0.5 metal atom, one -Picoline solvent molecule, one smtz ligand, and one coordinated water molecule. To gain further insights into the complex's properties, Hirshfeld surfaces (HS) and a 3D energy framework approach were utilized to visualize its active and inactive surfaces. The analysis indicated that the dispersion energy contribution in molecular packing was significantly greater than that of electrostatic energy. Additionally, calculations of the HOMO-LUMO energy and other quantum chemical parameters were performed to understand the molecule's stability. Overall, the synthesized nickel complex of the sulfamethizole ligand exhibited remarkable photocatalytic properties, strong inhibitory activity