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抗氧化活性,分子对接和模拟药理学研究一些[f]林候选人的研究

Sara F El-Fagal¹, Eman A E El-Helw², Eman A El-Bordany¹

¹Chemistry Department, Faculty of Science, Ain Shams University, Cairo, 11566, Egypt.

Scientific reports

|May 13, 2025

概括

合成了新的[f]类异环,并对抗氧化活性进行了评估. 西米达衍生物19显示出最高的功效,具有作为抗氧化剂的潜在应用,得到in silico研究的支持.

科学领域:

药用化学医学化学
有机合成有机合成
计算化学计算化学

背景情况:

诺基诺林是药品和天然产品中的关键支架.
开发基于[f]原蛋白核心的新型异环体对药物发现具有重要意义.

研究的目的:

合成新的基基因林基异环,包括金纳索林,伊米达索林,氧迪亚索林和胺衍生物.
为了评估合成化合物的抗氧化活性.
使用in silico方法研究强效化合物的分子相互作用和药理动力学特性.

主要方法:

合成一个关键的建筑基质,3-(3-chlorobenzo[f]quinolin-2-yl)-2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl) acrylonitrile. 一个关键的建筑基质的合成.
与各种核友反应以构建不同的异环环.
使用 Askorbic 酸作为参考的抗氧化剂活性评估.
在研究包括分子对接,DFT模拟和ADME预测.

主要成果:

一系列新的基诺异环已经成功合成.
西米达衍生物19表现出最高的抗氧化能力,这归因于其芳香度和延长的结合性.
分子对接揭示了化合物19与HCV NS5B聚合酶的强有力的结合.
ADME模拟表明3,9和17的化合物具有良好的胃肠道吸收和生物可用性.

结论:

合成的基诺林衍生物具有显著的抗氧化能力.
化合物19对HCVNS5B聚合酶表现出有前途的活性,这表明它具有作为抗氧化剂的潜力.
在基分析支持观察到的生物活动,并预测某些衍生品的有利的药物动力学特征.

关键词:

抗氧化剂是一种抗氧化剂.本佐[f] 诺 (Benzo[f] 诺) 是一种佐辛是一种佐.停靠对接停靠对接在状的中.

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