Molecular structure investigation, Hirshfeld surface analysis and DNA interaction of cadmium complex of 4-amino-N-(1, 3-thiazol-2-yl)benzenesulfonamide monohydrate in the presence of the secondary ligand β-picoline. (15th May 2021)

• Record Type: Journal Article
• Authors: Dawood Alalawy, Mohammed; Patel, Urmila H.; Padariya, Taruna J.; Chaudhary, Kaushik P.; Socha, Bhavesh N.; Chavda, Bhavin R.; Bhatt, Bhupesh S.; Patel, Nikita J.
• Is Part Of: Polyhedron. Volume 200(2021)
• Publication Date: 2021-05-15
• Subjects: Molecular structure of Cd-STZ -- Hirshfeld surface analysis -- Energy framework -- DNA interaction -- Cytotoxicity -- MIC; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2021.115137
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: A mononuclear cadmium complex of sulfathiazole was successfully synthesized and characterized by different techniques. The nature of the intermolecular interactions and their contributions to the molecular surface were investigated through Hirshfeld surface analysis and two-dimensional fingerprint plots. The HOMO–LUMO energy gap indicated that the Cd-STZ complex has good chemical stability. The DNA binding and in vitro cytotoxic properties of the Cd-STZ complex confirmed the role of the metal ions in the structure. Abstract: A mononuclear cadmium complex of 4-amino-N-(1, 3-thiazol-2-yl)benzenesulfonamide monohydrate, in the presence of the secondary ligand β-picoline, was synthesized and characterized. The cadmium complex of sulfathiazole (Cd-STZ) crystallizes in the monoclinic space group C 2/ c, and the Cd ion exhibits a slightly distorted octahedral configuration. The crystal structure of the Cd complex indicated that the major driving force in the formation of the crystal packing are intermolecular N H…O, O H…O, C H…O/N and O H…S/N hydrogen bonds and π…π interactions. Hirshfeld surface analysis revealed the nature of the intermolecular interactions and their contributions to the molecular surface. Energy framework calculations indicated that electrostatic energy plays a dominant role in the conventional N H…O hydrogen bond interactions, whereas it is dispersion energy in the non-conventional weak C H…O and C H…N interactions. The HOMO–LUMO energy gap indicated that the Cd-STZ complex has good chemical stability. The DNA binding interaction of the Cd-STZ complex was investigated using UV–Vis absorption and viscosity measurements. In vitro cytotoxicity screening of the complex and the free ligand was carried out against brine shrimp. The broth dilution method was used to investigate the in vitro antibacterial activity of the Cd-STZ complex against a panel of microorganisms - two gram positive and three gram negative bacteria.