a comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode比较反向对接策略来识别潜在的抗肿瘤药茶功能组件和绑定模式的目标.pdfVIP

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a comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode比较反向对接策略来识别潜在的抗肿瘤药茶功能组件和绑定模式的目标.pdf

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a comparative reverse docking strategy to identify potential antineoplastic targets of tea functional components and binding mode比较反向对接策略来识别潜在的抗肿瘤药茶功能组件和绑定模式的目标

Int. J. Mol. Sci. 2011, 12, 5200-5212; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article A Comparative Reverse Docking Strategy to Identify Potential Antineoplastic Targets of Tea Functional Components and Binding Mode Rong Zheng 1,†, Tuan-sheng Chen 2,† and Tun Lu 1,3,* 1 Institute of Biological Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108, China; E-Mail: cogcoz@ 2 Institute of Life Sciences, Fujian Agriculture and Forestry University, Fuzhou, Fujian 350002, China; E-Mail: cts129@163.com 3 Fujian Supercomputer Center, Fuzhou, Fujian 350108, China † These authors contributed equally to this work. * Author to whom correspondence should be addressed; E-Mail: lvtun@; Tel.: +86 Fax: +0591 Received: 6 March 2011; in revised form: 19 July 2011 / Accepted: 22 July 2011 / Published: 15 August 2011 Abstract: The main functional components of green tea, such as epigallocatechin gallate (EGCG), epigallocatechin (EGC), epicatechin gallate (ECG) and epicatechin (EC), are found to have a broad antineoplastic activity. The discovery of their targets plays an important role in revealing the antineoplastic mechanism. Therefore, to identify potential target proteins for tea polyphenols, we have taken a comparative virtual screening approach using two reverse docking systems, one based on Autodo