Design and synthesis of a sulphur containing Schiff base drug: DNA binding studies and theoretical calculations. Issue 1 (2nd January 2021)

• Record Type: Journal Article
• Authors: Saha, Urmila; Dolai, Malay; Konar, Saugata; Das, Amit; Butcher, Ray J.; Kumar, Gopinatha Suresh; Mukhopadhyay, Subrata
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 39:Issue 1(2021)
• Page Start: 263
• Page End: 271
• Publication Date: 2021-01-02
• Subjects: Sulphur containing Schiff base -- Single crystal XRD -- CT DNA -- Photophysical studies -- Thermodynamic study; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2019.1708799
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: The Schiff base compound MTA ((E)-5-methyl-N'-((5-methylthiophen-2-yl)methylene)-1H-pyrazole-3-carbohydrazide) derived from 2-thiophenecarboxaldehyde and 5-methylpyrazole-3-carbohydrazide has been designed to develop new sulphur containing DNA targeted molecule. The MTA has been characterized by elemental analyses, 1 H-NMR, single crystal X-ray diffraction studies as well as by geometry optimization of using DFT/B3LYP. The interaction of MTA with Calf thymus DNA (CT-DNA) was studied by spectroscopic and calorimetric techniques. The synthesized compound was found to bind with CT-DNA through groove binding mode, and the binding constant was estimated to be (4.15 ± 0.08) × 10 4 M −1 . The negative ΔG 0 and positive ΔS 0 values obtained from the calorimetric technique confirmed the spontaneity of the binding of MTA with DNA. Communicated by Ramaswamy H. Sarma