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关于N-(1-(2-博醇) -4-氨基-1H-醇-5-) 的DFT研究

Nada A Khaled¹, Medhat A Ibrahim², Neama A Mohamed¹

¹Therapeutical Chemistry Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

|July 27, 2024

概括

这项研究计算了新型抗癌化合物的分子描述符,确定了化合物1b是EGFR^WT的强有力的抑制剂,与生物学和对接结果一致.

科学领域:

药用化学医学化学
计算化学计算化学
分子建模分子建模

背景情况:

针对乳腺癌,结肠癌和肝癌细胞系的N-(1-(2-博) -4--1H-皮拉-5-) 化胺 (1a-h) 的先前合成和抗癌活性评估.
确定化合物1a,1b和1d具有显著的抗癌潜力.

研究的目的:

使用密度函数理论 (DFT) 计算化合物1a-h的分子描述符.
调查化合物1a,1b和1d对野生类型表皮生长因子受体 (EGFR) 的抑制潜力.
为了将理论发现与先前获得的生物数据相关联.

主要方法:

使用DFT进行量子化学计算,以确定分子描述符,包括PES,MESP,HOMOs,LUMOs,能量频段间隙,全球反应率指数,福井函数,NBO和NCIs.
分子对接研究评估活性化合物与EGFR^WT的结合相互作用.
评估EGFR^WT中的活性化合物和三氨酸残留物之间的结合能.

主要成果:

DFT计算为化合物1a-h提供了全面的分子描述符,支持它们的潜在抗癌作用.
化合物1b在生物分析和对接评估中显示出EGFR^WT的最高抑制.
对接分析揭示了EGFR^WT活性部位中的化合物1b和氨酸残留物之间的关键键相互作用.
化合物1b表现出最低的结合能量,与生物和对接结果保持一致.

结论:

通过DFT计算的理论分子描述符与观察到的化合物1a-h的抗癌活性一致.
化合物1b是一种有前途的EGFR^WT抑制剂,得到了体和体外证据的支持.
该研究验证了DFT和分子对接的使用,用于预测和理解新型胺衍生物的抗癌潜力.

关键词:

这是一种抗癌药物.在 DFT 方面,它是最重要的.欧洲农业基金会 (EGFR) 是一个基金.自然键轨道轨道的轨道.非共价相互作用非共价相互作用这些是Pyrazoles.

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