Schemes of metabolic patterns of anabolic androgenic steroids for the estimation of metabolites of designer steroids in human urine

Unified metabolism schemes of anabolic androgenic steroids (AAS) in human urine based on structure classification of parent molecules are presented in this paper. Principal components analysis (PCA) was applied to AAS molecules referred in the World Anti-Doping Agency (WADA) list of prohibited substances, resulting to their classification into six distinct groups related to structure features where metabolic alterations usually occur. The metabolites of the steroids participating to these six groups were treated using the Excel© classification filters showing that common metabolism routes are derived for each of the above PCA classes, leading to the proposed metabolism schemes of the present study. This rule-based approach is proposed for the prediction of the metabolism of unknown, chemically modified steroids, otherwise named as designer steroids. The metabolites of three known, in the literature, AAS are estimated using the proposed metabolism schemes, confirming that their use could be a useful tool for the prediction of metabolic pathways of unknown AAS.