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

IF 3.1 4区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Applied Biochemistry and Biotechnology Pub Date : 2025-01-10 DOI:10.1007/s12010-024-05139-3
Hirotake Yamaguchi, Ryoichi Yamada, Kristina Lama, Ui Joung Youn, Jun Hyuck Lee, Tae-Jin Oh
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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) simulations revealed that hyocholic acid and pheophorbide A form stable complexes with human pancreatic lipase (HPL). Based on these results, targeted fractionation experiments were performed, yielding eight fractions. Among these, Fractions 4 and 6, which are assumed to contain those compounds, exhibited higher lipase inhibitory activity compared to the crude extract. Additionally, pharmacokinetic properties of those compounds were analyzed using SwissADME and Molinspiration calculations, suggesting their potential as drug candidates. This study establishes a promising methodology for identifying rare bioactive compounds of low abundance in underexplored natural resources by combining LC-MS/MS analysis with molecular docking. These findings also provide new insights into the chemical ecology of Antarctic mosses and their potential applications in pharmaceutical development.

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来源期刊
Applied Biochemistry and Biotechnology
Applied Biochemistry and Biotechnology 工程技术-生化与分子生物学
CiteScore
5.70
自引率
6.70%
发文量
460
审稿时长
5.3 months
期刊介绍: This journal is devoted to publishing the highest quality innovative papers in the fields of biochemistry and biotechnology. The typical focus of the journal is to report applications of novel scientific and technological breakthroughs, as well as technological subjects that are still in the proof-of-concept stage. Applied Biochemistry and Biotechnology provides a forum for case studies and practical concepts of biotechnology, utilization, including controls, statistical data analysis, problem descriptions unique to a particular application, and bioprocess economic analyses. The journal publishes reviews deemed of interest to readers, as well as book reviews, meeting and symposia notices, and news items relating to biotechnology in both the industrial and academic communities. In addition, Applied Biochemistry and Biotechnology often publishes lists of patents and publications of special interest to readers.
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