Analysis of the Toxicological Profile of <i>Heracleum sosnowskyi</i> Manden. Metabolites Using <i>In Silico</i> Methods.

ABSTRACT: The invasive plant Heracleum sosnowskyi Manden. is a valuable source of a number of bioactive metabolites that can be used in the pharmaceutical industry and medicine and may have some other applications as well. Today, there is a need to summarize data on these substances as well as analyze the toxicological profile of the metabolites of H. sosnowskyi. In this study, we collected a dataset of 225 metabolites of H. sosnowskyi from different literature sources and performed cluster analysis of their chemical structures; we revealed five main clusters of compounds: terpenoids, aromatic compounds, polyaromatic compounds, fatty acids, and furanocoumarins. In order to fill the gaps in the experimental data on the toxicity of the studied substances, we used machine learning

SUBMITTER: Rassabina AE 

PROVIDER: S-EPMC12610272 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature