Abstract

Free energy changes upon the binding of three triazole derivatives in the active site of imidazole glycerol phosphate dehydratase from Arabidopsis thaliana and Mycobacterium tuberculosis were calculated by computer simulation. These data were correlated with the previously evaluated inhibition constants for the binding of these inhibitors with the enzyme from Arabidopsis thaliana. The free energy changes for both enzymes calculated by the MM-PBSA method correlate with the inhibition constants of the plant enzyme determined by experimental methods.

中文翻译：

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结核分枝杆菌咪唑甘油磷酸脱水酶与三唑衍生物相互作用能的分子动力学计算

摘要

通过计算机模拟，计算了来自拟南芥和结核分枝杆菌的咪唑甘油磷酸脱水酶的活性位点上的三唑衍生物结合后的自由能变化。这些数据与先前评估的这些抑制剂与拟南芥酶的结合抑制常数相关。通过MM-PBSA方法计算的两种酶的自由能变化与通过实验方法确定的植物酶的抑制常数相关。