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首页> 外文期刊>Computational Chemistry >Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study
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Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study

机译：非甾体类抗炎药双氯芬酸，溴芬酸和安非那克的结构，亲脂性，偶极矩，酸度和光谱性质：理论研究

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This work is a contribution of theoretical chemistry to the classification of some non - steroidal anti-inflammatory drugs (NSAIDs). Indeed, research on the efficacy of NSAIDs has shown that no NSAID is recognized as the most eff i cien t anti-inflammatory drug. We have made a theoretical study of diclofenac, bromfenac and amfenac, in order to compare their efficacy from some physicochemical properties. To do this, we used the DFT and TD-DTF methods at the B3LYP/6-311+G(d, p) level theory. The lipophilicity study shows that diclofenac and bromfenac are very lipophilic. Acidity study shows that diclofenac is more acid than bromfenac and amfenac. The results from molecular orbital and the TD-DFT calculations reveal that for the three NSAIDs, the lowest energy transition is due to the excitation from HOMO to LUMO. The absorption energy corresponding to H→L transition is comparable with the energy gap value. Our findings have shown that bromfenac is more reactive than amfenac, which is more reactive than diclofenac.
机译：这项工作是理论化学对某些非甾体类抗炎药（NSAIDs）分类的贡献。实际上，对非甾体抗炎药疗效的研究表明，没有一种非甾体抗炎药被认为是最有效的抗炎药。我们已经对双氯芬酸，溴芬酸和氨芬酸进行了理论研究，以便从某些理化性质比较它们的功效。为此，我们在B3LYP / 6-311 + G（d，p）级理论上使用了DFT和TD-DTF方法。亲脂性研究表明双氯芬酸和溴芬酸具有很高的亲脂性。酸度研究表明，双氯芬酸比溴芬酸和安非那克酸更多。分子轨道和TD-DFT计算的结果表明，对于三种NSAID，最低的能量跃迁归因于从HOMO到LUMO的激发。与H→L跃迁相对应的吸收能与能隙值相当。我们的发现表明，溴芬酸比氨芬酸更具反应性，后者比双氯芬酸更具活性。

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