Development of a metabolomics-based data analysis approach for identifying drug metabolites based on high-resolution mass spectrometry

J Food Drug Anal. 2023 Mar 15;31(1):152-164. doi: 10.38212/2224-6614.3451.

Abstract

A metabolomics-based approach to data analysis is required for drug metabolites to be identified quickly. This study developed such an approach based on high-resolution mass spectrometry. Our approach is a two-stage one that combines a time-course experiment with stable isotope tracing. Pioglitazone (PIO) was used to improve glycemic management for type 2 diabetes mellitus. Consequently, PIO was taken as a model drug for identifying metabolites. During Stage I of data analysis, 704 out of 26626 ions exhibited a positive relationship between ion abundance ratio and incubation time in a time-course experiment. During Stage II, 25 isotope pairs were identified among the 704 ions. Among these 25 ions, 18 exhibited a dose-response relationship. Finally, 14 of the 18 ions were verified to be PIO structure-related metabolite ions. Otherwise, orthogonal partial least squares-discriminant analysis (OPLS-DA) was adopted to mine PIO metabolite ions, and 10 PIO structure-related metabolite ions were identified. However, only four ions were identified by both our developed approach and OPLS-DA, indicating that differences in the designs of metabolomics-based approaches to data analysis can result in differences in which metabolites are identified. A total of 20 PIO structure-related metabolites were identified by our developed approach and OPLS-DA, and six metabolites were novel. The results demonstrated that our developed two-stage data analysis approach can be used to effectively mine data on PIO metabolite ions from a relatively complex matrix.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Data Analysis
  • Diabetes Mellitus, Type 2* / drug therapy
  • Humans
  • Mass Spectrometry
  • Metabolomics
  • Pioglitazone

Substances

  • Pioglitazone

Grants and funding

This research was financially supported by the Ditmanson Medical Foundation Chia-Yi Christian Hospital, Taiwan and the MOST, Taiwan (grants MOST 110-2320-B-705-001 and MOST 110-2113-M-194-008-MY2).