Soft spot elucidation, metabolite(s) identification, structure/pathways identification, Metabolomics
This is an important step in determining the metabolite(s) and the liabilities associated with them in drug discovery. Based on the clearance of the compounds or the stability red flag, we conduct the soft spot elucidation by understanding the fragmentation pattern of the compounds and metabolites. Further, this information is provided by the Medicinal chemist, helping in synthesizing/optimizing the series of compound devoid of the red flag towards metabolic stability.
Metabolite(s) identification is conducted in the samples obtained from in vitro or in vivo (plasma, Hepatocytes, microsomes tissue samples etc.). Also, metabolic pathway, involved in metabolism is elucidated. This helps in understanding the drug-drug interactions events.
In vitro we conduct metabolite(s) identification in different species: mice, rat, dog, monkey and human. Here the data generated reflects, whether there is difference in the metabolism of compound; select the best toxicological species and predict human metabolism.
Targeted Metabolomics studies are conducted to reflect Sugars, Nucleosides, Organic acids, Ketones, Aldehydes, Amines, Amino acids, Small peptides, Lipids, Steroids, Terpenes, Alkaloids, Drugs (xenobiotics) etc. in the diseased versus control preclinical species.