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首页> 外文期刊>Computational Chemistry >DFT Cancer Energy Barrier and Spectral Studies of Aspirin, Paracetamol and Some Analogues
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DFT Cancer Energy Barrier and Spectral Studies of Aspirin, Paracetamol and Some Analogues

机译：阿司匹林，扑热息痛及某些类似物的DFT癌症能量屏障和光谱研究

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Comparative DFT computations were studied between Paracetamol (PA) and its analogues such as p-nitroace- tanilide (PA-NO2), p-bromoacetanilide (PA-Br) and N-acetylanthranilic acid (NAA) which can be considered also as analogue of Aspirin (ASP). As well, Thio-Aspirin, Acetyl-Thio-Salicylic acid, (TASP) is another analogue of ASP. From DFT studies, it has been concluded that PA and its analogues have the predominant trans-conformers with respect to directions of the carbonyl group in the acetyl moiety and the amino-hydrogen atom but the predominant conformer of NAA molecule is the cis-form. Phenacetin (PH) molecule which has ethoxy group in the Para-position instead of the hydroxyl group in the Para-position in PA molecule is another analogue of PA. The electron transfer energy between the drugs and the nucleic acid bases can be illustrated as cancer energy barrier. The cancer energy barriers were calculated from the DFT parameters for all the studied molecules showing the carcinogenic effect. The metabolized product N-acetylimidoquinone, m-PA, is produced in the liver from PA and PH. m-PA has higher electron affinity more than those of the nucleic acid bases indicating to the strong electronic withdrawing power from the nucleus in the human being liver cell, hence m-PA is responsible for the carcinogenic behavior of the liver cell since it has low energy barrier with guanine, 0.3 eV. Therefore the electron transfer between m-PA and guanine takes place spontaneously in the liver. From CI calculations it has been concluded that the singlet transition energies for the trans and cis conformers of PA are the same. The comparative spectral studies have been scanned for some analogues in the visible and UV regions using solvents of different polarities. The complex between PA and Zn2+ was studied by DFT method.
机译：研究了扑热息痛（PA）及其类似物（例如对硝基乙酰苯胺（PA-NO2），对溴乙酰苯胺（PA-Br）和N-乙酰邻氨基苯甲酸（NAA））之间的比较DFT计算。阿司匹林（ASP）。同样，巯基阿司匹林，乙酰基巯基水杨酸（TASP）是ASP的另一种类似物。从DFT研究中可以得出结论，PA及其类似物在乙酰基部分和氨基氢原子上的羰基方向上具有主要的反式构象，而NAA分子的主要构象是顺式。在PA分子的对位上具有乙氧基而不是对位上的羟基的非那西丁（PH）分子是PA的另一种类似物。药物和核酸碱基之间的电子转移能可以说明为癌症能量屏障。从DFT参数计算出所有显示出致癌作用的分子的癌症能量屏障。代谢产物N-乙酰基亚氨基醌m-PA由PA和PH在肝脏中产生。 m-PA具有比核酸碱基更高的电子亲和力，这表明人肝细胞具有强大的从细胞核中撤出电子的能力，因此m-PA具有较低的肝癌致癌性鸟嘌呤能垒，0.3 eV。因此，m-PA和鸟嘌呤之间的电子转移在肝脏中自发发生。从CI计算可以得出结论，PA的反式和顺式构象异构体的单线态跃迁能量是相同的。已使用不同极性的溶剂在可见光和紫外线区域扫描了比较光谱研究，以寻找某些类似物。用DFT方法研究了PA与Zn2 +的配合物。

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