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学科主题: 物理化学
题名: Rapid Metabolite Profiling of in vivo Metabolites of Escultin in Rat Using Ultra-Fast Liquid Chromatography Combined with Tandem Mass Spectrometry
作者: Ge GB(葛广波) ;  Fang ZZ(房中则) ;  Liang SC(梁思成) ;  Yang L(杨凌)
会议名称: 9th International Meeting of the “International Society for the Study of Xenobiotics” (ISSX)
会议日期: 2010-9-4
出版日期: 2010-09-04
会议地点: 土耳其
通讯作者: 杨凌
部门归属: 十八室
主办者: International Society for the Study of Xenobiotics (国际异物质研究学会)
摘要: Esculetin (6,7-dihydroxycoumarin), one of coumarin analogous, has been found to exhibit broaden biological effects, such as anti-tumor, anti-inflammatory, analgesic, anti-arrhythmic, and scavenging activities against reactive oxygen species. Esculetin is also a dominant component of Ash bark (qinpi), one famous traditional Chinese medicine widely used in Asian countries. In this study, a rapid profiling method by using ultra-fast liquid chromatography combined with tandem mass spectrometry was developed for characterization of trace metabolites of esculetin in rat plasma after oral administration at dose of 50 mg/kg bw. Fifteen minutes after administration, nine metabolites including glucuronidated, methoxylated and sulfated derivatives of escultin were detected from rat plasma, but the parent drug can not be measured, indicating that escultin can be metabolized rapidly in rat. All metabolites were identified by UFLC-ESI-MS/MS, based on the product ions and typical fragmentation patterns of phase II metabolites. The major metabolite (M1) was prepared by using rat liver microsomes and was fully characterized as 7-O monoglucuronide esculetin by NMR. Two methoxylated metabolites (M2, M3) were assigned as scopoletin (6-methoxylated escultin) and isoscopoletin (7-methoxylated escultin) compared with authentic standards, and these two metabolites can be metabolized rapidly to glucuronidated derivatives (M4, M5) both in vitro and in vivo. M4 and M5 can be rapidly assigned as monoglucuronides of methoxylated escultin according to their typical product ions including m/z 367, m/z 191 and m/z 176. In addition, two monosulfated derivatives of escultin (M6, M7) and two monosulfated metabolites of methoxylated escultin (M8, M9) were also identified based on their informative product ions which are m/z 257 and m/z 177 for monosulfated escultin, as well as m/z 271, m/z 191 and m/z 176 for monosulfated metabolites of methoxylated escultin. In summary, this study revealed three biotransformation pathways of esculetin in rat including glucuronidation, methoxylation and sulfation, while the selective 7-O-glucuronidation is its major metabolic pathway which quite different from its analogous daphenetin. These results are very helpful for understanding the in vivo metabolism and efficacy of escultin, as well as for improving the metabolic stability of this compound.
语种: 中文
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内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114174
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ge GB,Fang ZZ,Liang SC,et al. Rapid Metabolite Profiling of in vivo Metabolites of Escultin in Rat Using Ultra-Fast Liquid Chromatography Combined with Tandem Mass Spectrometry[C]. 见:9th International Meeting of the “International Society for the Study of Xenobiotics” (ISSX). 土耳其. 2010-9-4.
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