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Synthesis, characterization and biological evaluation of some new 2-[(4-hydroxy-6-methylpyrimidin-2-yl)amino]-1-(4-substituted) ethanone derivatives
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2024-03-06 , DOI: 10.1016/j.molstruc.2024.137982
S.H. Sukanya , Talavara Venkatesh , Itte Pushpavathi , Muthipeedika Nibin Joy

In this present article, we reported a series of some new 2-[(4‑hydroxy-6-methylpyrimidin-2-yl)amino]-1-(4-substituted)ethanone derivatives () and the structures were confirmed by IR, NMR and Mass spectroscopic techniques. In vitro α-amylase and α-glucosidase inhibitory activity results suggested that the compounds and showed good percentage of inhibition. Compound exhibited highest zone of inhibition against and n silico molecular docking study was performed with human lysosomal acid α-glucosidase and DNA gyrase proteins. Our synthesized compounds obeyed all five rules without any violations with good bioavailability. Density functional method was applied using Gaussian 09 software. The compounds were optimized through DFT/B3PW91 level with 6–31+(d,p) basis set.

中文翻译:

一些新型2-[(4-羟基-6-甲基嘧啶-2-基)氨基]-1-(4-取代)乙酮衍生物的合成、表征及生物学评价

在本文中,我们报道了一系列新的2-[(4-羟基-6-甲基嘧啶-2-基)氨基]-1-(4-取代)乙酮衍生物(),并通过红外光谱证实了其结构,核磁共振和质谱技术。体外α-淀粉酶和α-葡萄糖苷酶抑制活性结果表明该化合物表现出良好的抑制百分比。该化合物表现出最高的抑制区,并用人溶酶体酸性 α-葡萄糖苷酶和 DNA 旋转酶蛋白进行了计算机分子对接研究。我们合成的化合物遵守所有五项规则,没有任何违规行为,具有良好的生物利用度。使用Gaussian 09软件应用密度泛函方法。通过具有 6–31+(d,p) 基组的 DFT/B3PW91 水平对化合物进行优化。
更新日期:2024-03-06
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