Next Article in Journal
Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis
Previous Article in Journal
Identification and Role of Regulatory Non-Coding RNAs in Listeria monocytogenes
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2011, 12(8), 5080-5097;

Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors

School of Pharmaceutical Sciences, Southern Medical University, Guangzhou 510515, China
Author to whom correspondence should be addressed.
Received: 24 May 2011 / Revised: 1 August 2011 / Accepted: 2 August 2011 / Published: 10 August 2011
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
Full-Text   |   PDF [851 KB, uploaded 19 June 2014]


Tie-2, a kind of endothelial cell tyrosine kinase receptor, is required for embryonic blood vessel development and tumor angiogenesis. Several compounds that showed potent activity toward this attractive anticancer drug target in the assay have been reported. In order to investigate the structure-activity correlation of indolocarbazole series compounds and modify them to improve their selectivity and activity, 3D-QSAR models were built using CoMFA and CoMSIA methods and molecular docking was used to check the results. Based on the common sketch align, two good QSAR models with high predictabilities (CoMFA model: q2 = 0.823, r2 = 0.979; CoMSIA model: q2 = 0.804, r2 = 0.967) were obtained and the contour maps obtained from both models were applied to identify the influence on the biological activity. Molecular docking was then used to confirm the results. Combined with the molecular docking results, the detail binding mode between the ligands and Tie-2 was elucidated, which enabled us to interpret the structure-activity relationship. These satisfactory results not only offered help to comprehend the action mechanism of indolocarbazole series compounds, but also provide new information for the design of new potent inhibitors. View Full-Text
Keywords: Tie-2 kinase inhibitor; 3D-QSAR, CoMFA; CoMSIA; docking Tie-2 kinase inhibitor; 3D-QSAR, CoMFA; CoMSIA; docking
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

Tian, Y.; Xu, J.; Li, Z.; Zhu, Z.; Zhang, J.; Wu, S. Combined 3D-QSAR and Docking Modelling Study on Indolocarbazole Series Compounds as Tie-2 Inhibitors. Int. J. Mol. Sci. 2011, 12, 5080-5097.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top