NDLI: QSAR and molecular docking studies on oxindole derivatives as VEGFR-2 tyrosine kinase inhibitors.

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QSAR and molecular docking studies on oxindole derivatives as VEGFR-2 tyrosine kinase inhibitors.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Kang, Cong-Min Liu, Dong-Qing Zhao, Xu-Hao Dai, Ying-Jie Cheng, Jia-Gao Lv, Ying-Tao
Description	Author Affiliation: Kang CM ( a College of Chemical Engineering, Qingdao University of Science and Technology , Qingdao , P.R. China and.); Liu DQ ( a College of Chemical Engineering, Qingdao University of Science and Technology , Qingdao , P.R. China and.); Zhao XH ( a College of Chemical Engineering, Qingdao University of Science and Technology , Qingdao , P.R. China and.); Dai YJ ( a College of Chemical Engineering, Qingdao University of Science and Technology , Qingdao , P.R. China and.); Cheng JG ( b Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology , Shanghai , P.R. China.); Lv YT ( a College of Chemical Engineering, Qingdao University of Science and Technology , Qingdao , P.R. China and.)
Abstract	The three-dimensional quantitative structure-activity relationships (3D-QSAR) were established for 30 oxindole derivatives as vascular endothelial growth factor receptor-2 (VEGFR-2) tyrosine kinase inhibitors by using comparative molecular field analysis (CoMFA) and comparative similarity indices analysis comparative molecular similarity indices analysis (CoMSIA) techniques. With the CoMFA model, the cross-validated value (q(2)) was 0.777, the non-cross-validated value (R(2)) was 0.987, and the external cross-validated value ([Formula: see text]) was 0.72. And with the CoMSIA model, the corresponding q(2), R(2) and [Formula: see text] values were 0.710, 0.988 and 0.78, respectively. Docking studies were employed to bind the inhibitors into the active site to determine the probable binding conformation. The binding mode obtained by molecular docking was in good agreement with the 3D-QSAR results. Based on the QSAR models and the docking binding mode, a set of new VEGFR-2 tyrosine kinase inhibitors were designed, which showed excellent predicting inhibiting potencies. The result revealed that both QSAR models have good predictive capability to guide the design and structural modification of homologic compounds. It is also helpful for further research and development of new VEGFR-2 tyrosine kinase inhibitors.
File Format	HTM / HTML
ISSN	10799893
Issue Number	1
Volume Number	36
e-ISSN	15324281
Journal	Journal of Receptors and Signal Transduction
Language	English
Publisher	Taylor & Francis
Publisher Date	2016-01-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Cell Biology Discipline Physiology Discipline Biochemistry Indoles Chemistry Molecular Docking Simulation Protein Kinase Inhibitors Pharmacology Quantitative Structure-activity Relationship Vascular Endothelial Growth Factor Receptor-2 Antagonists & Inhibitors Binding Sites Catalytic Domain Humans Protein Binding Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Cell Biology Biochemistry Molecular Biology

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