Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1

Moth CW; Prusakiewicz JEJ; Marnett LJ; Lybrand TP

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Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1

机译：吲哚美辛乙醇酰胺衍生物与环氧合酶-1的立体选择性结合。

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We have used molecular modeling studies and molecular dynamics simulations to generate three-dimensional models for cyclooxygenase-1 complexes with a series of indomethacin ethanolamide derivatives. These studies provide a. plausible explanation for the stereoselective ligand binding preferences observed experimentally for these inhibitors and predict the general binding mode as well as specific structural details for the ligand-enzyme complexes. These studies provide insight into the nature of cyclooxygenase-1 interactions with a series of novel inhibitors and should help increase our understanding of key structural determinants for cyclooxygenase isozyme-selective inhibitor binding.

机译：我们已经使用分子建模研究和分子动力学模拟来生成带有一系列消炎痛乙醇酰胺衍生物的环氧合酶-1复合物的三维模型。这些研究提供了一个。对这些抑制剂通过实验观察到的立体选择性配体结合偏好的合理解释，并预测了配体-酶复合物的一般结合模式以及特定的结构细节。这些研究提供了对环氧合酶-1与一系列新型抑制剂相互作用的本质的了解，并应有助于增进我们对环氧合酶同工酶选择性抑制剂结合的关键结构决定因素的理解。

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《Journal of Medicinal Chemistry》 |2005年第10期|共8页
作者
Moth CW; Prusakiewicz JEJ; Marnett LJ; Lybrand TP;
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正文语种 eng
中图分类药学;
关键词
NONSTEROIDAL ANTIINFLAMMATORY DRUG; INHIBITION; MECHANISM; CELECOXIB; SITE;

机译：非甾体类抗炎药;抑制作用;机理;塞来昔布;部位;

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1. Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1 [J] . Moth CW, Prusakiewicz JEJ, Marnett LJ, Journal of Medicinal Chemistry . 2005,第10期

机译：吲哚美辛乙醇酰胺衍生物与环氧合酶-1的立体选择性结合。
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7. Stereoselective Binding of Indomethacin Ethanolamide Derivatives to Cyclooxygenase-1 [O] . -1

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Stereoselective binding of indomethacin ethanolamide derivatives to cyclooxygenase-1

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