Integrating LC-MS/MS and In Silico Methods to Uncover Bioactive Compounds with Lipase Inhibitory Potential in the Antarctic Moss Warnstorfia fontinaliopsis.

ABSTRACT: Antarctic organisms are known for producing unique secondary metabolites, and this study specifically focuses on the less-explored metabolites of the moss Warnstorfia fontinaliopsis. To evaluate their potential bioactivity, we extracted secondary metabolites using four different solvents and identified significant lipase inhibitory activity in the methanol extract. Non-targeted metabolomic analysis using liquid chromatography-tandem mass spectrometry (LC-MS/MS) on this extract predicted the presence of 12 compounds, including several not previously reported in mosses. To gain insights into their enzyme inhibitory activity, the binding affinities of these candidate compounds to lipase were evaluated through in silico molecular docking. Further validation by molecular dynamics (MD) simulatio

SUBMITTER: Yamaguchi H 

PROVIDER: S-EPMC11985623 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature