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首页> 外文期刊>Journal of the American Society for Mass Spectrometry >Structural Characterization of Anticancer Drug Paclitaxel and Its Metabolites Using Ion Mobility Mass Spectrometry and Tandem Mass Spectrometry
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Structural Characterization of Anticancer Drug Paclitaxel and Its Metabolites Using Ion Mobility Mass Spectrometry and Tandem Mass Spectrometry

机译：离子淌度质谱和串联质谱用于抗癌药物紫杉醇及其代谢物的结构表征

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摘要

Paclitaxel (PTX) is a popular anticancer drug used in the treatment of various types of cancers. PTX is metabolized in the human liver by cytochrome P450 to two structural isomers, 3'-p-hydroxypaclitaxel (3p-OHP) and 6 alpha-hydroxypaclitaxel (6 alpha-OHP). Analyzing PTX and its two metabolites, 3p-OHP and 6 alpha-OHP, is crucial for understanding general pharmacokinetics, drug activity, and drug resistance. In this study, electrospray ionization ion mobility mass spectrometry (ESI-IM-MS) and collision induced dissociation (CID) are utilized for the identification and characterization of PTX and its metabolites. Ion mobility distributions of 3p-OHP and 6 alpha-OHP indicate that hydroxylation of PTX at different sites yields distinct gas phase structures. Addition of monovalent alkali metal and silver metal cations enhances the distinct dissociation patterns of these structural isomers. The differences observed in the CID patterns of metalated PTX and its two metabolites are investigated further by evaluating their gas-phase structures. Density functional theory calculations suggest that the observed structural changes and dissociation pathways are the result of the interactions between the metal cation and the hydroxyl substituents in PTX metabolites.
机译：紫杉醇（PTX）是一种流行的抗癌药物，用于治疗各种类型的癌症。 PTX在人肝中通过细胞色素P450代谢为两种结构异构体3'-对羟基紫杉醇（3p-OHP）和6α-羟基紫杉醇（6 alpha-OHP）。分析PTX及其两种代谢物3p-OHP和6 alpha-OHP对于理解一般药代动力学，药物活性和耐药性至关重要。在这项研究中，电喷雾电离离子迁移质谱（ESI-IM-MS）和碰撞诱导解离（CID）用于鉴定和表征PTX及其代谢产物。 3p-OHP和6α-OHP的离子迁移率分布表明PTX在不同位置的羟基化产生不同的气相结构。一价碱金属和银金属阳离子的加入增强了这些结构异构体的独特的解离模式。通过评估它们的气相结构，进一步研究了金属化的PTX及其两种代谢物在CID模式中观察到的差异。密度泛函理论计算表明，观察到的结构变化和解离途径是PTX代谢物中金属阳离子与羟基取代基相互作用的结果。

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