Design and synthesis of a sulphur containing Schiff base drug: DNA binding studies and theoretical calculations

Saha Urmila; Dolai Malay; Konar Saugata; Das Amit; Butcher Ray J.; Kuma Gopinatha Suresh; Mukhopadhyay Subrata

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Design and synthesis of a sulphur containing Schiff base drug: DNA binding studies and theoretical calculations

机译：含有席夫碱药物的硫的设计与合成：DNA结合研究和理论计算

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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, H-1-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) x 10(4) M-1. The negative Delta G(0) and positive Delta S-0 values obtained from the calorimetric technique confirmed the spontaneity of the binding of MTA with DNA. Communicated by Ramaswamy H. Sarma

机译：由2-噻吩甲醛和5-甲基吡唑-3-碳酰肼衍生的席夫碱化合物MTA（（E）-5-甲基-N'-（（5-甲基噻吩-2-基）亚甲基）-1H-吡唑-3-碳酰肼）被设计用于开发新的含硫DNA靶向分子。通过元素分析、H-1-NMR、单晶X射线衍射研究以及DFT/B3LYP的几何优化对MTA进行了表征。用光谱和量热技术研究了MTA与小牛胸腺DNA（CT-DNA）的相互作用。合成的化合物通过沟槽结合模式与CT-DNA结合，结合常数估计为（4.15+/-0.08）x10（4）M-1。从量热技术获得的负δG（0）和正δS-0值证实了MTA与DNA结合的自发性。由Ramaswamy H.Sarma传达

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来源
《Journal of Biomolecular Structure and Dynamics》 |2021年第2期|共9页
作者
Saha Urmila; Dolai Malay; Konar Saugata; Das Amit; Butcher Ray J.; Kuma Gopinatha Suresh; Mukhopadhyay Subrata;
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作者单位

CSIR Indian Inst Chem Biol Biophys Chem Lab Organ &

Med Chem Div Kolkata India;

Prabhat Kumar Coll Dept Chem Contai India;

Bhawanipur Educ Soc Coll Dept Chem Kolkata India;

Ramsaday Coll Dept Chem Howrah India;

Howard Univ Dept Chem Washington DC 20059 USA;

CSIR Indian Inst Chem Biol Biophys Chem Lab Organ &

Med Chem Div Kolkata India;

Jadavpur Univ Dept Chem Kolkata India;

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正文语种 eng
中图分类分子生物学;
关键词
Sulphur containing Schiff base; Single crystal XRD; CT DNA; Photophysical studies; Thermodynamic study;

机译：含有席夫底座的硫;单晶XRD;CT DNA;光物理研究;热力学研究;

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11. Synthesis of polymeric schiff bases by schiff-base exchange reactions Patent [R] . Dalelio, G. F. 1970

机译：席夫碱交换反应合成聚合席夫碱

Design and synthesis of a sulphur containing Schiff base drug: DNA binding studies and theoretical calculations

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