硝基咪唑衍生物作为尿素酶抑制剂的分子对接研究

Molecular docking of nitroimidazole derivatives to Helicobacter pylori urease

采用AutoDock软件将一系列已有的硝基咪唑衍生物与尿素酶晶体三维结构进行分子对接研究,以便更好地理解该系列抑制剂与尿素酶的结合方式以及酶-底物复合物与作用机理相关的结构与特征。同时,还考察了一组硝基咪唑衍生物抑制活性与分子对接软件预测的结合能之间的相关性,证明分子对接技术是一种可行的尿素酶抑制剂筛选方法。

In this study,molecular docking was conducted using AutoDock 4 software that focused on the binding of a newly synthesized class of nitroimidazole derivatives to Helicobacter pylori urease protein.Our aim was to better understand the structural and chemical features responsible for the recognition mechanism of these compounds.Furthermore,we studied the correlation between the experimental inhibition of H.pylori urease and the predicted binding energy computed by AutoDock 4 and proved that molecular docking was a possible way in the virtual screening of urease inhibitors.