Soliva Robert, Almansa Carmen, Kalko Susana G, Luque F Javier, Orozco Modesto
Departament de Bioquímica i Biologia Molecular, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, Spain.
J Med Chem. 2003 Apr 10;46(8):1372-82. doi: 10.1021/jm0209376.
The mechanism of binding of different nonsteroidal anti-inflammatory drugs to the cyclooxygenase active site of cyclooxygenase-2 (COX-2) has been studied by means of a wide range of theoretical techniques including molecular dynamics and free energy calculations. It is found that theoretical methods predict accurately the binding of different drugs based on different scaffolds. Calculations allow us to describe in detail the key recognition sites and to analyze how these recognition sites change depending on the scaffold of the drug. It is concluded that the recognition site of COX-2 is very flexible and can adapt its structure to very subtle structural changes in the drug.
通过包括分子动力学和自由能计算在内的多种理论技术，研究了不同非甾体抗炎药与环氧化酶-2（COX-2）环氧化酶活性位点的结合机制。结果发现，理论方法能够准确预测基于不同骨架的不同药物的结合情况。计算使我们能够详细描述关键识别位点，并分析这些识别位点如何根据药物骨架而变化。得出的结论是，COX-2的识别位点非常灵活，能够使其结构适应药物中非常细微的结构变化。
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