Drug design for XRCC4 in silico

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Title:	Drug design for XRCC4 in silico
Authors:	uang, Hung-Jin;Tsai, Fuu-Jen;Chung, Jing-Gung;Tsai, Chang-Hai;Hsu, Yuan-Man;Ho, Tin-Yun;Chang, Yea-Huey;Bau, Da-Tian;Tsai, Ming-Hsui;Chen, Calvin Yu-Chian
Contributors:	Department of Bioinformatics
Keywords:	Binding energy;DNA;Docking;Genes;Anticancer drug;Cancer cells;Complex formations;DNA ligases;DNA repair;Drug Design;In-silico;Inhibitory effect;Nonhomologous end joining;Oral cancer;Potent compounds;Structure-based drug design;Traditional Chinese Medicine
Date:	2009
Issue Date:	2010-04-08 12:05:54 (UTC+0)
Publisher:	Asia University
Abstract:	XRCC4-DNA ligase IV complex is critical in non-homologous end-joining DNA repair system. Inhibition of its formation is potential in cancer cell killing, while no related study was reported. Herein, the structure-based drug design was used to develop potent compounds in this study. Firstly, the Traditional Chinese Medicine database was employed to dock into the binding site of XRCC4; then the top 10 output compounds were regarded as the scaffolds for further de novo evolution. Secondly, 99 diversities outcome were screened by Lipinski's Rule (rules of five) and the survivors were put into the second round of docking study. As a result, diversities with higher DockScore than the top 10 of DockScore from the first round were selected for pose analysis. Finally, 8 diversities were suggested to behave strongest inhibitory effects on XRCC4-DNA ligase IV complex formation. The 8 candidates selected by this study may serve as potent personalized anticancer drugs. ©2009 IEEE.
Relation:	Proceedings of the 2009 2nd International Conference on Biomedical Engineering and Informatics, BMEI 2009
Appears in Collections:	[生物資訊與醫學工程學系 ] 會議論文

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