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首页> 外文期刊>Chemical Science International Journal >Comparative Theoretical Study of Stability, Lypophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs: Ibuprofen, Ketoprofen and Flurbiprofen
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Comparative Theoretical Study of Stability, Lypophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs: Ibuprofen, Ketoprofen and Flurbiprofen

机译：非甾体抗炎药的稳定性，叶片性，偶极矩，酸度和光谱性能的比较理论研究：布洛芬，酮洛芬和佛罗多芬

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摘要

A comparative theoretical study of some physicochemical properties of R and S enantiomers ofibuprofen, ketoprofen and flurbiprofen is undertaken in order to understand their reactivity. To dothis, DFT and TD-DFT methods at the B3LYP/6-311G(d,p) level theory are used. The partitioncoefficient determined is 3.72 for ibuprofen, 2.81 for ketoprofen and 4.12. for flurbiprofen. Thatmeans that these NSAIDs are characterized by a high lipophilicity. The calculated Gibbs energiesshow that the R enantiomer is the most stable in the case of ibuprofen and the S enantiomer in thecase of ketoprofen and flurbiprofen. The study of acidity shows that S enantiomer of ibuprofen andR enantiomers of ketoprofen and flurbiprofen are the most acidic enantiomers. TD-DFT calculationsshow that, the absorption maxima (λmax) of ibuprofen and flurbiprofen correspond to theHOMO→LUMO transition. For ketoprofen, these are associated with the transitionHOMO→LUMO+1. These results elucidate the reactivity of the investigated NSAIDs and could helpto establish a classification their efficacy.
机译：对乌瑞芬，酮洛芬和氟芬的R和S对映体的一些物理化学性质进行比较理论研究，以了解其反应性。使用B3LYP / 6-311G（D，P）水平理论的Dothis，DFT和TD-DFT方法。对于酮洛芬和4.12，对布洛芬的分区减少为3.72，2.81。 for flbiprofen。这些NSAID的特征在于高亲脂性。计算出的Gibbs Energiesshow，R映体是在布洛芬的情况下最稳定的，在酮洛芬和氟氯芬酶中的Sasiomer中最稳定。对酸度的研究表明，酮洛芬和佛罗夫芬的布洛芬和苯甲醚的映体是最酸性的对映体。 TD-DFT计算表明，布洛芬和佛罗夫伦的吸收最大值（λmax）对应于莫莫→Lumo转变。对于KetOlopofen，这些与TransuritionHomo→LumO + 1有关。这些结果阐明了研究的NSAIDs的反应性，并且可以建立它们的疗效。

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