Visual Screen of Xanthone Derivative Inhibitors for Human Cyclooxygenase-2 Through Dynamic Performing

中國醫藥大學機構典藏 China Medical University Repository, Taiwan > 中醫學院 > 中醫學系暨碩博班 > 研究計畫 > Item 310903500/26997

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题名:	Visual Screen of Xanthone Derivative Inhibitors for Human Cyclooxygenase-2 Through Dynamic Performing
作者:	陳昆澤;陳語謙
贡献者:	中醫學系
日期:	2007-03
上传时间:	2010-09-13 19:03:26 (UTC+8)
摘要:	Prostaglandin endoperoxide H synthase (PGHS, also referred to cyclooxygenase, COX), is the important target while decreasing the prostanoids synthesis by blocking the active site of the enzyme. Cyclooxygenase-2 (COX-2) is the enzyme which catalyst arachidonic acid to PGH2, one could be metabolized to various prostanoids. Nowadays, many clinical tumorigenesis have been reported relating COX-2. To inhibit the overexpression of COX-2 some cell carcinogenesis could be reduced. Some xanthone derivates show the potent cytotoxic effect against hepatoma, and eight of these derivates were employed in this investigate. Ten compounds for 3-Alkylaminopropoxy-9,10-anththraquinone derivatives were used. Arachidonic acid (AA), NS-398, LM-4108 and aspirin were considered as control set. Through molecular simulation, all the compounds were docked in the active and executed dynamic cascade performing subsequently. Compound 1-hydroxy-3-(2-hydroxy-3-(isopropylamino)propoxy)anthracene-9,10-dione gain the lowest binding energy, -147.85 kcal/mol, revealing the best stable status within all compounds concluding AA and commercial drugs. Compound 2-(3-(isopropylamino)propoxy)anthracene-9,10-dione had the least stable conformation having -61.33 kcal/mol of binding energy in the lobby. The derivative of xanthone, 2,3-dihydroxy-9H-xanthen-9-one, had the lowest binding energy, -99.29 kcal/mol, within its group. Compound B1 had the best stability in the result, so it might against arachidonic acid being a potent inhibitor. Finally, to design the more potent inhibitors through hydrophobicity and pharmacophore would be imperious.
關聯:	編號：CMU_95_P3-4_Poster_22
显示于类别:	[中醫學系暨碩博班] 研究計畫

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