Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (10): 1232-1236.DOI: 10.6023/A1110182 Previous Articles    


VEGFR-2 与抑制剂Sunitinib 的分子对接及分子动力学研究

安康, 柴晓杰, 薛飞, 王媛, 张婷   

  1. 大连海洋大学 辽宁省海洋生物资源恢复与生境修复重点实验室 大连 116023
  • 投稿日期:2011-10-18 修回日期:2012-03-20 发布日期:2012-05-16
  • 通讯作者: 柴晓杰
  • 基金资助:

    国家自然科学基金(No. 30972240)、辽宁省教育厅科技研究(No. 2008T023)资助项目.

Study on Docking and Molecular Dynamics Simulation between VEGFR-2 and the Inhibitor Sunitinib

An Kang, Chai Xiaojie, Xue Fei, Wang Yuan, Zhang Ting   

  1. Key Laboratory of Marine Bio-resource Restoration and Habitat Reparation in Liaoning Province, Dalian Ocean University, 116023
  • Received:2011-10-18 Revised:2012-03-20 Published:2012-05-16
  • Supported by:

    Supported by the National Natural Science Foundation of China (No. 30972240), the Science and Technology Research Project of Education Department of Liaoning Province (No. 2008T023).

Molecular docking were used to investigate the interaction of Sunitinib with VEGFR-2. A 10 ns molecular dynamics (MD) calculation was performed to study the complex and the results indicate that Sunitinib can produce hydrophobic interactions with the nonpolar side chains of the residues (Glu885, Ile888, His1026, Asp1028, Asp1046) in the binding pocket. Moreover, the three residues (His1026, Cys1024, Asp1046) ground Sunitinib can form H-bonds with Sunitinib, which can produce significant contribution to biological activities. The result of our simulation will provide theoretical basis for molecular structure improvement, molecular design, molecular synthesis of VEGFR-2 inhibitor, and will be useful in finding higher activity, better anticancer drugs.

Key words: VEGFR-2, Sunitinib, molecular docking, molecular dynamics