Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta

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	Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta
	Huang LL(黄莉莉) ; Ma DW(马大为) ; Xia ZX(夏宗芗)
刊名	Chin. J. Chem.
	2007
卷号	25 期号:10 页码:1434-1438
ISSN号	1001-604X
其他题名	苯并内酰胺-V8类调节剂与蛋白激酶C的cys2结构域的相互作用的分子模拟
通讯作者	夏宗芗
英文摘要	Molecular modeling of interactions of four 7- or 8-substituted benzolactam-V8 (BLV) molecules with the cys2 activator-binding domain of protein kinase C (PKC delta) was carried out using molecular docking program Autodock. The docked models reveal that the hydroxymethyl group at the C(5) atom of the eight-membered ring of each BLV is bound at the bottom of the binding groove of the cys2 domain of PKC delta. The BLV molecules make hydrogen bonds and hydrophobic interactions with PKC delta, which are similar to those in the crystal structure of the cys2 domain of PKC delta in complex with phorbol 13-acetate. BLV-1 does not contain a long side chain that is hydrophobic and necessary for membrane insertion, so that it would not be a potent modulator of PKC delta. The other three BLV molecules have long side chains substituted at C(7) or C(8) atoms, and it was predicted, based on the docking results, that they had the PKC delta-binding affinity in the order of BLV-2 > BLV-4 > BLV-3, and BLV-2 would be a potent activator of PKC delta.
学科主题	生命有机化学
收录类别	SCI
原文出处	http://dx.doi.org/10.1002/cjoc.200790265
语种	英语
WOS记录号	WOS:000250356900007
公开日期	2013-02-19
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/15537]
专题	上海有机化学研究所_生命有机化学国家重点实验室
推荐引用方式 GB/T 7714	Huang LL,Ma DW,Xia ZX. Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta[J]. Chin. J. Chem.,2007,25(10):1434-1438.
APA	黄莉莉,马大为,&夏宗芗.(2007).Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta.Chin. J. Chem.,25(10),1434-1438.
MLA	黄莉莉,et al."Molecular modeling of interactions of the benzolactam-V8 modulators with the Cys2 domain of protein kinase C delta".Chin. J. Chem. 25.10(2007):1434-1438.