A strategy for rapid analysis of xenobiotic metabolome of Sini decoction in vivo using ultra-performance liquid chromatography-electrospray ionization quadrupole-time-of-flight mass spectrometry combined with pattern recognition approach.
Xenobiotic metabolome identificatioqn of Chinese herbal prescription in biological systems is a very challenging task. In the present work, a reliable strategy based on the combination of ultra-performance liquid chromatography-electrospray ionization quadrupole-time-of-flight mass spectrometry (UHPLC-ESI-Q-TOFMS) and pattern recognition approach such as principal component analysis (PCA) and partial least squared discriminant analysis (PLS-DA) was proposed to rapidly discover and analyze the xenobiotic metabolome from Sini decoction (SND). Using the S- and VIP-plots of PLS-DA, 96 and 112 interest ions from positive and negative ion datasets were extracted as SND metabolome in rat urine following oral administration of SND. Among them, 53 absorbed prototype components of SND and 49 metabolites were identified, which provided essential data for further studying the relationship between the chemical components and pharmacological activity of SND. Our results indicated that hydrolysis and demethylation were the major metabolic pathways of diterpenoid alkaloids, while glucuronidation, sulfation, hydrolysis, reduction, demethylation, and hydroxylation were the main metabolic pathways of flavonoids, and hydrolysis was the metabolic pathway of gingerol-related compounds. No saponin-related metabolites were detected.
Department of Pharmaceutical Analysis, School of Pharmacy, Fourth Military Medical University, Xi'an 710032, China; Department of Drug and Equipment, No. 22 Hospital of PLA, Geermu 816000, China.
Guangguo
G
Tan
Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai 200433, China.
Min
M
Liu
Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai 200433, China.
Xin
X
Dong
Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai 200433, China.
Si
S
Wu
Department of Pharmaceutical Analysis, School of Pharmacy, Fourth Military Medical University, Xi'an 710032, China.
Li
L
Fan
Department of Pharmaceutical Analysis, School of Pharmacy, Fourth Military Medical University, Xi'an 710032, China.
Youbei
Y
Qiao
Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai 200433, China. Electronic address: yfchai@smmu.edu.cn.
Yifeng
Y
Chai
Department of Pharmaceutical Analysis, School of Pharmacy, Fourth Military Medical University, Xi'an 710032, China. Electronic address: hongwuxa@hotmail.com.
Hong
H
Wu
D000470:Alkaloids / Q000032:analysis / Q000378:metabolism / Q000652:urine; D000818:Animals; D002396:Catechols / Q000032:analysis / Q000378:metabolism / Q000652:urine; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D016002:Discriminant Analysis; D004365:Drugs, Chinese Herbal / Q000032:analysis / Q000378:metabolism*; D005233:Fatty Alcohols / Q000032:analysis / Q000378:metabolism / Q000652:urine; D005419:Flavonoids / Q000032:analysis / Q000378:metabolism / Q000652:urine; D016018:Least-Squares Analysis; D008297:Male; D055442:Metabolome; D025341:Principal Component Analysis; D051381:Rats; D017207:Rats, Sprague-Dawley; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D015262:Xenobiotics / Q000032:analysis / Q000378:metabolism / Q000652:urine
D000470:Alkaloids; D002396:Catechols; D004365:Drugs, Chinese Herbal; D005233:Fatty Alcohols; D005419:Flavonoids; D015262:Xenobiotics; C478756:sini tang; C007845:gingerol
Metabolism; Pattern recognition; Sini decoction; UHPLC-ESI-Q-TOFMS; Xenobiotic metabolome