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	磷脂酶A_2及其复合物的分子动力学研究; Molecular Dynamic Study on Phospholiphase A(2) and its Complex
	骆兆文 ; 邓巧临 ; 来鲁华 ; 徐筱杰 ; 唐有祺
	1995
关键词	磷脂酶A_2 分子动力学 复合物 药物分子设计 Phospholiphase A(2) Molecular dynamics Complex Drug design
英文摘要	本文运用分子动力学方法对磷脂酶A2的自由态以及有机小分子形成的复合物进行了研究．通过模型构建分子动力学模拟得到了磷脂酶A2与配体结合的模型，与磷脂酶A2的自由态相比，其口袋更为宽松，组成口袋的残基的结构趋于稳定，但催化残基的柔性变大．研究结果为药物分子设计提供了有用的信息．; Human Phospholiphase A(2) (PLA(2)) plays important role in the inflammation role in the inflammation process. Inhibition of PLA(2) could represent a possible point of therapeutic intervention in inflammation disorders. The crystal structure of PLA(2) has been solved by Wery et al. In order to understand the interaction between the ligand and the enzyme, a known inhibitor was docked to the crystal structure of PLA(2) to form a complex. Then, PLA(2) and its complex have been investigated by molecular dynamics simulation under the same conditions, using program CHARMM. On analysis of the complex model, we found an enlarged pocket with lower mobility compared to the uninhibited enzyme. The catalytic center is more flexible in complex, but the dynamic behaviour of the remaining part in the enzyme is similar to that in the simulation. The analysis provides valuable information for drug design.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000207590600011&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科学引文数据库(CSCD); 0; 07; 622-626; 11
语种	中文
出处	SCI ; 知网
出版者	物理化学学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/78625]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	骆兆文,邓巧临,来鲁华,等. 磷脂酶A_2及其复合物的分子动力学研究, Molecular Dynamic Study on Phospholiphase A(2) and its Complex. 1995-01-01.

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