Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib

doi:10.1142/S0219633607003179

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 上海药物代谢研究中心

	Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib
	Yao, Yuan ; Han, Wei-Wei ; Zhou, Yi-Han ; Li, Ze-Sheng ; Li, Qiang ; Zhong, Da-Fang
刊名	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
	2007-09
卷号	6 期号:3 页码:541-548
关键词	cytochrome P450s imrecoxib molecular docking
ISSN号	0219-6336
DOI	10.1142/S0219633607003179
文献子类	Article
英文摘要	With the aid of the automatic molecular docking, the affinity of CYP2C9 and CYP2D6 for imrecoxib was studied by InsightII/Affinity program. The results indicate that CYP2C9-imrecoxib complex has higher stability and stronger affinity because CYP2C9 has more favorable interaction energy (-62.72 kcal/mol) and higher Ludi score (610) with imrecoxib than CYP2D6 (-50.22 kcal/mol and 551) and this is consistent with the results of the kinetic experiments by Li et al. By analyzing the theoretical results combined with the experimental ones, we suggest that the affinity difference is caused by the difference of the structure between CYP2C9 and CYP2D6, and the most important residues for enzyme-substrate complexes, such as Phe476, Asn204, Phe100, Leu366 and Arg108 of CYP2C9 and Phe120, Glu216, and Phe483 of CYP2D6 were also identified.
WOS关键词	NONSTEROIDAL ANTIINFLAMMATORY DRUGS ; HUMAN CYTOCHROME P4502C9 ; COX-2 INHIBITORS ; CYCLOOXYGENASE-2 ; OSTEOARTHRITIS ; SELECTIVITY ; MECHANISM ; ENZYMES ; NSAIDS ; ACID
WOS研究方向	Chemistry
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000249556600012
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/273168]
专题	上海药物代谢研究中心
通讯作者	Li, Ze-Sheng
作者单位	1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Metab Res, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Yao, Yuan,Han, Wei-Wei,Zhou, Yi-Han,et al. Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2007,6(3):541-548.
APA	Yao, Yuan,Han, Wei-Wei,Zhou, Yi-Han,Li, Ze-Sheng,Li, Qiang,&Zhong, Da-Fang.(2007).Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,6(3),541-548.
MLA	Yao, Yuan,et al."Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 6.3(2007):541-548.