Overcoming Challenges in Precise Structural Identification of Target Metabolites

Metabolite profiling and identification studies are vital for the design and optimization of lead compounds, the selection of drug candidates, and the support of drug-drug interaction evaluation, and metabolites in safety testing in drug development. A clear understanding of metabolic pathway and metabolite structures is crucial for accelerating drug development, as it enables the rapid acquisition of their reference standards and informs the design of subsequent research. While LC-MS/MS is widely used for metabolite identification, precisely determining the structure of target metabolites presents significant challenges due to the complex nature of drug molecules, multiple stereocenters, lower concentrations, and matrix effects. Therefore, obtaining the precise structure of target metabolites (active metabolites and disproportion metabolites) quickly and efficiently is essential for drug development. In this webinar, we will explore common approaches for precise structure identification of metabolites, such as HRMS, chemical derivatization combined HRMS. Additionally, we will highlight in vitro and in vivo biosynthesis approaches, discussing strategies, workflows, and case studies to illustrate their application.