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Synthesis characterization and biological investigations of potentially bioactive heterocyclic compounds containing 4-hydroxy coumarin

机译：含4-羟基香豆素的潜在生物活性杂环化合物的合成表征及生物学研究

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摘要

In this paper, we have reported the synthesis of a series of heterocyclic azo dyes containing 4-hydroxy coumarin by diazo-coupling reaction. The structural aspect of the newly synthesized compounds was accomplished by various physico-chemical techniques like UV-Visible, FT-IR, NMR, and mass spectrometry. The computational calculations and geometrical optimization of the newly synthesized azo dyes were investigated by using Gaussian software with the help of Density functional theory (DFT)/B3LYP method using 6-31G(d,p) basis set at gaseous phase. Also, the quantum chemical parameters were evaluated to understand the structural activity concept of the dyes. The pharmacological efficacy of the azo dyes was investigated by antimicrobial, antitubercular, DNA cleavage and in silico molecular docking studies. All the newly synthesized compounds were able to exhibit significant inhibitory activity against tested microbes. Further, the in silico molecular docking showed effective binding properties of the compounds against RpsA target receptor.
机译：在本文中，我们已经报道了通过重氮偶联反应的一系列含有4-羟基香豆素的杂环偶氮染料的合成。新合成化合物的结构方面是通过紫外可见的，FT-IR，NMR和质谱法等各种物理化学技术完成的。通过使用6-31g（d，p）基于气相的密度泛函理论（DFT）/ B3LYP方法的高斯软件来研究新合成的偶氮染料的计算计算和几何优化。而且，评估量子化学参数以了解染料的结构活性概念。通过抗微生物，抗细胞，DNA切割和硅分子对接研究研究了偶氮染料的药理效果。所有新合成的化合物都能够对测试微生物表现出显着的抑制活性。此外，在硅分子对接中显​​示出对RPSA靶受体的化合物的有效结合特性。

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