Using distance comparison method to build pharmacophore model of epidermal growth factor receptor inhibitors / 中国医学科学院学报

ABSTRACT

<p><b>OBJECTIVE</b>To build 3D-pharmacophore model of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors using distance comparisons method and design novel EGFR inhibitors.</p><p><b>METHODS</b>Thirteen typical EGFR inhibitors were selected, and their biologically active conformations were obtained by using DOCK5.0 program, then 3D-pharmacophore model of EGFR inhibitors was built using distance comparisons method.</p><p><b>RESULTS</b>Validation of the 3D-pharmacophore model was carried out and novel structures with potential inhibitory activity were selected by means of 3D-searching and docking method.</p><p><b>CONCLUSION</b>This method can improve hit rate of lead compounds discovery and can be used to design novel EGFR inhibitors.</p>