作为 NLO 材料的新型 4-甲基香豆素融合偶氮染料的合成、表征、溶解变色和电化学研究及其生物学研究

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Surendranaik. Y, Talavara Venkatesh, Eresha naik
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引用次数: 0

摘要

在此,我们合成了新型 4-甲基香豆素掺杂杂环偶氮染料,并通过分析和光谱方法确认了其结构。计算研究采用 B3LYP/ 6-31 G (d, p) 基集的 DFT 方法,用于探索分子几何形状、Mullikan 原子电荷、全局反应描述符、MEP 和 RDG。非线性光学(NLO)分析表明,1d 的一阶超极化率是脲的 18 倍。自然键轨道(NBO)分析表明,由于内部电荷转移,所有化合物都具有更高的稳定性。利用紫外可见光谱分析了溶解变色行为,在 380-445 纳米范围内观察到了吸光度。电化学行为是通过循环伏安法测定的,该方法显示出两个还原峰,并用于计算分子的能量(EHOMO-ELUMO)。研究了这些化合物对不同病原体(即大肠杆菌、金黄色葡萄球菌和黄曲霉菌)的抗菌活性,结果表明这些化合物具有良好的抗菌功效。"此外,硅学分子对接结果表明,化合物 1b 和 1a 分别与目标酶 DNA 回旋酶和 O-甲基转移酶具有良好的结合位能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies

Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies

Herein, we synthesized novel 4-methyl coumarin-incorporated heterocyclic azo dyes, and structures were confirmed by analytical and spectroscopic approaches. Computational studies were performed using the DFT method with a B3LYP/ 6–31 G (d, p) basis set used to explore the molecular geometry, Mullikan atomic charges, global reactive descriptors, MEP, and RDG. Nonlinear optical (NLO) analysis revealed that the first-order hyperpolarizability of 1d was 18 times greater than that of urea. Natural bond orbital (NBO) analysis showed that all the compounds had greater stability due to internal charge transfer. Solvatochromic behavior was analyzed using UV–Vis spectroscopy, and the absorbance was observed in the range of 380–445 nm. The electrochemical behavior was determined by cyclic voltammetry, which exhibited two reduction peaks and was used to calculate the energy of the molecules (EHOMO-ELUMO). The antimicrobial activity was studied against different pathogens Viz., E. coli, S. aureus, and A. flavus, and the results showed that the compounds had good antimicrobial efficacy. “Furthermore, in silico molecular docking results revealed that compounds 1b and 1a have good binding site energies against the target enzymes DNA gyrase and O-methyltransferase, respectively”.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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