Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds
Author
Source
Journal of Theoretical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-12-04
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
The binding mode of sorafenib with VEGFR2 was studied using molecular docking and molecular dynamics method.
The docking results show that sorafenib forms hydrogen bonds with Asp1046, Cys919, and Glu885 of VEGFR2 receptor.
Molecular dynamics simulation suggests that the hydrogen bond involving Asp1046 is the most stable one, and it is almost preserved during all the MD simulation time.
The hydrogen bond formed with Cys919 occurs frequently after 6 ns, while the bifurcated hydrogen bonds involving Glu885 occurs occasionally.
Meantime, molecular dynamics simulations of VEGFR2 with 11 other urea-substituted aryloxy compounds have also been performed, and the results indicate that a potent VEGFR2 inhibitor should have lower interaction energy with VEGFR2 and create at least 2 hydrogen bonds with VEGFR2.
American Psychological Association (APA)
Meng, Fancui. 2013. Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds. Journal of Theoretical Chemistry،Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-494871
Modern Language Association (MLA)
Meng, Fancui. Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds. Journal of Theoretical Chemistry No. 2013 (2013), pp.1-7.
https://search.emarefa.net/detail/BIM-494871
American Medical Association (AMA)
Meng, Fancui. Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds. Journal of Theoretical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-494871
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-494871