Divalent zinc complex of succinylsulfathiazole: Synthesis, spectral, molecular structure, DNA interaction profile and Hirshfeld surface analysis

• Published in: Inorganic chemistry communications 2020-12, Vol.122, p.108318, Article 108318
• Main Authors: Chaudhary, Kaushik P., Socha, Bhavesh N., Pandya, Sachin B., Dubey, Rahul P., Chavda, Bhavin R., Patel, Urmila H., Patel, R.H., Patel, Nikita J., Bhatt, Bhupesh S.
• Format: Article
• Language: English
• Subjects: Crystal structure of Zn-SST complex; DNA binding; Docking study; HS analysis
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2020.108318

[Display omitted] •The purity and binding of the Zn with SST ligand is confirmed using FT-IR spectroscopy.•Crystal structure of Zn-SST complex is determined from SXRD technique.•Visualization of the intermolecular interactions within the crystal, the Hirshfeld surface analysis has been performed.•The molecular docking study complements the DNA interaction study, confirming intercalation mode of binding of the complex to DNA. The zinc complex of succinylsulfathiazole with coordinated 3-methyl pyridine (Zn-SST) was successfully synthesized using reflux method. Its chemical component and properties were determined by FT-IR technique. The crystal structure of the complex, [{Zn(SST)(3-methyl pyridine)2}(3-methyl pyridine)(H2O)] has been successfully explored through single crystal X-ray diffraction technique. An asymmetric unit of the complex consists of one molecule of SST ligand, two molecules of coordinated secondary ligand, 3-methyl pyridine along with one water molecule and one free molecule of 3-methyl pyridine. The metal Zn exhibits distorted tetrahedral coordination in the molecular complex being coordinated to two nitrogen atoms of two 3-methyl pyridine molecules, to carbonyl oxygen O1 of the tail end of bidentate SST ligand and the fourth coordination is due to hetero N3 of the thiazolate ring of inversely related SST ligand at -x + 1, -y + 1, -z. To have a better visualization of the intermolecular interactions within the crystal, the Hirshfeld surface (HS) analysis has been performed. Furthermore, lipophilicity index represents significant biological activity (log P = 3.75) of the molecule, correlates well with the contribution of C…H/H…C (17%) interactions. Additionally, the DNA interaction studies revealed that complex is exhibited groove binding mode interactions with ct-DNA and this interaction is nicely visualized by docking studies.