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新型pyrazolone候选物的合成,研究一些生物活性和in-silico研究

Magda H Abdellattif¹, Eman O Hamed², Nourhan Kh R Elhoseni²

¹Department of Chemistry, Sciences College, Taif University, P. O. Box 11099, 21944, Taif, Saudi Arabia. m.hasan@tu.edu.sa.

Scientific reports

|November 6, 2023

概括

合成了新的pyranopyrazole衍生物,并显示出显著的抗微生物和抗氧化活性. 计算研究,包括分子对接和模拟,支持实验发现,并预测生物可用性.

科学领域:

有机化学有机化学
药用化学医学化学
计算化学的计算化学

背景情况:

皮拉诺皮拉醇衍生物是具有多种生物和药理应用的关键有机化合物.
了解它们的合成和特性对于开发新的治疗剂至关重要.

研究的目的:

通过各种化学反应合成新的pyranopyrazole衍生物.
评估合成的化合物对抗微生物和抗氧化活性.
进行计算研究,以预测生物可用性和理解分子相互作用.

主要方法:

利用 [3+3] 循环添加,凝结,化和迈克尔反应机制进行合成.
对抗致病微生物的抗微生物活性进行选的化合物.
使用ABTS方法评估抗氧化活性.
使用CB-Dock和CHARMM-GUI服务器进行分子对接和MD模拟.

主要成果:

成功合成了各种pyranopyrazole衍生物,包括pyrazoloxadiazine,pyrazolo pyran和pyrone衍生物.
所有测试的化合物都表现出显著的抗菌活性.
化合物显示出显著的抗氧化特性.
实验结果与POM理论的理论生物可用性预测有很好的相关性.

结论:

合成的pyranopyrazole衍生物代表了抗微生物和抗氧化剂应用的有前途的化合物类.
计算方法为这些新型化合物的潜在治疗疗效和生物可用性提供了宝贵的见解.

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