中文摘要：

由于蛋白激酶的异常激活导致了许多疾病，激酶抑制剂成为当今医药领域的研究热点。鉴于分子对接在药物设计中取得的成功，该技术被应用于激酶抑制剂的设计。应用分子对接软件包Autodock4对已知三维结构的激酶抑制剂复合物进行模拟对接，对接所得抑制剂构象与晶体结构非常一致。进一步利用对应激酶在其他体系中的结构与抑制剂进行对接，也获得了与晶体结构一致的抑制剂构象，再现了抑制剂和蛋白间重要的相互作用，从而阐明了利用Autodock4探索激酶-抑制剂结合模式的可行性。

英文摘要：

A number of diseases are linked to overactivation of protein kinases and a lot of kinase inhibitors have been developed. Considering that docking method achieved great success in drug design, we applied it to kinase inhibitors design from structure. Autodoek4 was used to dock a group of inhibitors to kinase proteins. Both proteins from complex structures and lig- and-free proteins were used as targets. The docked conformations well reproduced the crystallographic structures. It is concluded that Autodock4 can be used to explore binding mode of protein kinase inhibitors.