N′-（5-溴呋喃-2-羰基）异烟酸酰肼

IF 0.6 Q4 CHEMISTRY, ORGANIC

Molbank Pub Date : 2023-08-01 DOI:10.3390/m1706

Ersya Yanu Ramadhani, N. Aijijiyah, Eko Santoso, L. Atmaja, Mardi Santoso

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引用次数: 0

摘要

由2-甲基-6-硝基苯甲酸酐（MNBA）/4-二甲氨基吡啶（DMAP）催化5-溴呋喃-2-羧酸与异烟肼在二氯甲烷中反应，在室温下得到无色固体形式的N′-（5-溴呋喃2-羰基）异烟肼（1），产率为83%。用1H NMR、13C NMR、FTIR和高分辨率质谱对N′-（5-溴呋喃-2-羰基）异烟酸酰肼（1）的结构进行了表征。标题化合物（1）对环氧合酶-2（COX-2）蛋白（PDB ID:5IKR）的分子对接筛选表明，化合物（1。

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N′-(5-Bromofuran-2-carbonyl)isonicotinohydrazide

N′-(5-bromofuran-2-carbonyl)isonicotinohydrazide (1) was obtained in the form of a colorless solid from the 2-methyl-6-nitrobenzoic anhydride (MNBA)/4-dimethylaminopyridine (DMAP)-catalyzed reaction of 5-bromofuran-2-carboxylic acid and isoniazid in dichloromethane at room temperature with a yield of 83%. The structure of N′-(5-bromofuran-2-carbonyl)isonicotinohydrazide (1) was elucidated using 1H NMR, 13C NMR, FTIR, and high-resolution mass spectrometry. Molecular docking screening of the title compound (1) on cyclooxygenase-2 (COX-2) protein (PDB ID: 5IKR) indicated that compound (1) has a good binding affinity, suggesting that further structure optimization and in-depth research can be carried out on compound (1) as a potential COX-2 inhibitor.

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来源期刊

Molbank Chemistry-Physical and Theoretical Chemistry

CiteScore

0.70

自引率

33.30%

发文量

174

审稿时长

11 weeks

期刊介绍： •organic synthesis •biosynthesis •extraction and purification •natural product derivatives •structural elucidation (X-ray crystallography, NMR, etc.)