QQ客服 官方微博 反馈留言

	表皮生长因子受体和抑制剂之间分子对接的研究; Molecular docking studies of the 4-anilinoquinazoline inhibitors with EGFR
	朱丽荔 ; 侯廷军 ; 陈丽蓉 ; 徐筱杰
	2002
关键词	表皮生长因子受体 4-苯胺喹啉类抑制剂 分子动力学 分子力学 分子对接 epidermal growth factor receptor 4-anilinoquinazoline inhibitors molecular mechanics molecular dynamics molecular docking
英文摘要	研究了表皮生长因子受体（EGFR）和4-苯胺喹啉类抑制剂之间的相互作用模式.表皮生长因子受体的三维结构通过同源蛋白模建的方法得到,而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到.从模拟结果得到的抑制剂和靶酶之间的相互作用模式表明范德华相互作用、疏水相互作用以及氢键相互作用对抑制剂的活性都有重要的影响.抑制剂的苯胺部分位于活性口袋的底部,能够与受体残基的非极性侧链产生很强的范德华和疏水相互作用.抑制剂双环上的取代基团也能和活性口袋外部的部分残基形成一定的范德华和疏水性相互作用.而抑制剂喹唑啉环上的氮原子能和周围的残基形成较强的氢键相互作用,对抑制剂的活性有较大的影响.计...; The interaction pattern between the epidermal growth factor receptor (EGFR) with a group of 4-anilinoquinazoline inhibitors has been investigated. The 3D structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics. From the calculations, it can be found that the van der Waals interactions, the hydrophobic interactions, as well as the H-bonding interactions are crucial for the ligand binding. The 4-phenylamino group can produce strong van der Waals and hydrophobic interactions with the nonpolar side chains of the residues deep in the binding cleft. The R-1 and R-2 substituents on the bicyclic chromophore can also produce strong van der Waals and hydrophobic interactions with the residues located at the exterior part of the binding pocket. Moreover, the two N atoms of the quinazoline can form H-bonds with EGFR, which will produce significant contribution to biological activities. The calculated nonbonded interactions between anilinoquinazolines and EGFR, as well as the information obtained from the predicted complexes, can interpret the structure-activities of the inhibitors well, which can afford us important information for structure-based drug design.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000173368700009&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 中国科学引文数据库(CSCD); 3; 01; 43-48+8; 60
语种	中文
出处	知网 ; 万方 ; SCI
出版者	化学学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/78399]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	朱丽荔,侯廷军,陈丽蓉,等. 表皮生长因子受体和抑制剂之间分子对接的研究, Molecular docking studies of the 4-anilinoquinazoline inhibitors with EGFR. 2002-01-01.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。