Understanding the ADME properties of traditional Chinese medicine (TCM) and botanical drugs is essential for evaluating efficacy, toxicity, and potential drug interactions. Given their chemical complexity, LC-HRMS technologies, coupled with advanced data-mining tools, are critical for detecting and characterizing bioactive constituents and their metabolites. However, identifying metabolites formed via multi-step biotransformation remains challenging, as herbal compounds can produce hundreds of metabolites. This complexity limits the feasibility of radiolabeling and underscores the need for new analytical strategies.

Through scientific collaborations, XenoFinder has established an integrated approach for studying the exposure, metabolism, and disposition of multiple herbal prototypes in animals and humans. The approach used LC-HRMS to acquire high-resolution datasets in plasma and excreta. Profiling and structural characterization of TCM components in complex biological samples were accomplished using background subtraction–centered data processing (1). In addition, an approach combining mass spectral trees similarity filter, mass defect filter, and biotransformation matching was established to connect metabolites to their metabolic precursors, either prototypes or upstream metabolites, enabling rapid elucidation of individual TCM metabolic pathways (2). Results from profiling botanical drug components using this LC-HRMS method demonstrate its value for ADME studies of botanical drugs (3, 4).

What We Offer

· Comprehensive Profiling, Structural Characterization and Quantitative Analysis of Botanical Components in Plasma Samples: We perform profiling, structural characterization, and semi-quantitative analysis of botanical drug components in mouse, rat, dog, and human plasma samples from toxicology, pharmacokinetic (PK), pharmacodynamic, and clinical studies. These studies aim to identify bioactive constituents, monitor their distribution, and evaluate their exposure and PK characteristics in animals and humans.

· ADME Studies in Bile Duct–Cannulated (BDC) Rats to Define Disposition and Metabolic Pathways: Using BDC rats, we assessed ADME of botanical drugs. This included profiling botanical components in plasma, urine, and bile, and identifying metabolic pathways of individual botanical prototype compounds to understand their disposition and biotransformation mechanisms.

· Cross-Species Exposure Comparison for Pharmacokinetic Marker Selection: We compared the systemic exposure of botanical components between toxicology species and humans to identify appropriate PK markers. These comparisons support rational selection of marker compounds for PK analysis and safety and efficacy evaluations across species.

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o Case Study (5): Profiling and characterization of botanic components in rat plasma using LC-HRMS and multiple data processing tools.