SIOC 中文
ACS
Adv search

Acta Chimica Sinica >

2012 , Vol. 70 >Issue 10: 1232 - 1236

DOI: https://doi.org/10.6023/A1110182

Note

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

  • An Kang ,
  • Chai Xiaojie ,
  • Xue Fei ,
  • Wang Yuan ,
  • Zhang Ting
Expand
  • Key Laboratory of Marine Bio-resource Restoration and Habitat Reparation in Liaoning Province, Dalian Ocean University, 116023

Received date: 2011-10-18

  Revised date: 2012-03-20

  Online 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).

Fold

Abstract

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

Cite this article

An Kang , Chai Xiaojie , Xue Fei , Wang Yuan , Zhang Ting . Study on Docking and Molecular Dynamics Simulation between VEGFR-2 and the Inhibitor Sunitinib[J]. Acta Chimica Sinica, 2012 , 70(10) : 1232 -1236 . DOI: 10.6023/A1110182

References

1 Zhang, Q. X.; Magovern, C. J.; Mack, C. A.; Budenbender, K. T.; Ko, W.; Rosengart, T. K. J. Surg. Res. 1997, 67, 147.  
2 Roskoski, R. J. Crit. Rev. Oncol. Hematol. 2007, 62, 179.  
3 Keyhani, A.; Jendiroba, D. B.; Freireich, E. J. Leukemia Res. 2001, 25, 639.  
4 Aguayo, A.; Giles, F.; Albitar, M. Leukemia & Lymphoma2003, 44, 213.  
5 Bellamy, W. T.; Richter, L.; Frutiger, Y.; Grogan, T. M. J. Cancer Res. 1999, 59, 728.
6 Aguayo, A.; Kantarjian, H.; Manshouri, T.; Gidel, C.; Estey, E.; Thomas, D.; Koller, C.; Estrov, Z.; O'Brien, S.; Keating, M. Blood 2000, 96, 2240.
7 Farivar, R. S.; Gardner-Thorpe, J.; Ito, H.; Arshad, H.; Zinner, M. J.; Ashley, S. W.; Whang, E. E. J. Surg. Res. 2003,115, 219.  
8 Guex, N.; Peitsch, M. C. Electrophoresis 1997, 18, 2714.  
9 DeLano, W. L. The PyMOL User’s Manual. 2002, DeLano Scientific, San Carlos, CA, USA, 2002.  
10 Huey, R.; Morris, G. M.; Olson, A. J.; Goodsell, D. S. J. Comput. Chem. 2007, 28, 1145.  
11 Hess, B.; Kutzner, C.; Van Der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435.  
12 Zheng, R.; Lü, T. Acta Chim. Sinica 2011, 69, 2882 (in Chinese). (郑蓉, 吕暾, 化学学报, 2011, 69, 2882.)
13 Zhu, R. X.; Hu, L. W.; Li, H. Y.; Su, J.; Cao, Z. W.; Zhang, W. D. J. Mol. Sci. 2011, 12, 3250
14 Wallace, A. C.; Laskowski, R. A.; Thornton, J. M. Protein Eng. 1995, 8, 127.  
Options
Outlines

/

〈 〉