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(i) 催化1,2,3-三醇合的合体组件作为Pb (ii) 和Cu (ii) 离子传感器:DFT和对接审查

Riddima Singh¹, Gurleen Singh¹, Nancy George¹

¹School of Chemical Engineering and Physical Sciences, Lovely Professional University Phagwara-144411 Punjab India singhjandeep@gmail.com.

|November 6, 2023

概括

一种新型的1,2,3-triazole衍生物 (CBT) 能够有效地感知 (Pb) 和铜 (Cu) 离子. 这种基于石墨板的传感器还显示了通过与TRIB1蛋白结合来抑制动脉样硬化的潜力.

科学领域:

材料科学材料科学材料科学
化学传感器化学传感器
计算化学的计算化学

背景情况:

石衍生物是开发功能性材料的多功能支架.
铜(I) 催化酸循环添加 (CuAAC) 是合成1,2,3-二醇衍生物的可靠方法.
选择性金属离子检测对于环境监测和生物研究至关重要.

研究的目的:

为了合成和表征一种基于骨架的新型1,2,3-triazole衍生物 (CBT).
评估CBT作为Pb (II) 和Cu (II) 离子的选择性传感器.
调查CBT的潜在药理特性,包括其与TRIB1的相互作用,以抑制动脉样硬化.

主要方法:

通过铜 (I) 催化基酸循环添加 (CuAAC) 合成CBT.
使用FTIR,NMR (1H和13C) 和质谱学进行表征.
使用UV-Vis光谱和DFT模拟进行传感分析;使用AutoDock Vina.进行分子对接研究.

主要成果:

通过CBT成功合成和表征.
通过CBT,可检测Pb (ii) 和Cu (ii) 离子,分别为100μM和110μM的检测极限.
DFT和对接研究揭示了CBT的结合策略和对TRIB1蛋白的高结合亲和力 (-6.2 kcal mol-1),表明潜在的抗动脉样硬化活性.

结论:

合成的CBT作为一种有效和选择性的Pb (II) 和Cu (II) 离子化学传感器.
通过TRIB1蛋白相互作用,CBT显示出有前途的药理潜力,可以抑制早期动脉样硬化.
这项研究强调了基于石墨烯的三醇衍生物在传感和药物化学中的双重实用性.

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