Discoveries

See the impact of SIRIUS firsthand! This archive showcases exciting discoveries and major breakthroughs made by research groups worldwide using SIRIUS for mass spectrometry-based small molecule identification. Explore how the power of SIRIUS is elevating metabolomics and small molecule data analysis across diverse fields, including drug discovery, human health, biomarkers & diagnostics, food industry, monitoring, microbiomics, environmental toxicology, archeology, and materials science. For an extensive list of publications by independent research groups using the SIRIUS software framework, click here.

Tag: natural products

Close-up of deep purple monkshood flowers (Aconitum) in bloom with green meadow softly blurred in the background
Discoveries

Solving the Wolf’s Bane Puzzle: Breaking the Synthesis Bottleneck for Diterpenoid Alkaloid Therapeutics

Diterpenoid alkaloids represent an exceptionally complex class of plant metabolites, highly valued for their therapeutic properties. But their extreme structural complexity makes chemical synthesis practically unfeasible, while their trace abundance in wild plants creates a massive bottleneck for pharmaceutical scale-up. Bio-manufacturing in heterologous hosts offers a viable alternative. But how do these plants assemble the highly complex, medicinal alkaloids and what is the exact origin of their nitrogen building blocks?

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Close-up of a fern frond
Discoveries

Discovering a Novel Phenolic Compound in Fern With SIRIUS

The specialized metabolism of ferns remains a largely untapped frontier in the search for natural medicinal compounds. Using SIRIUS molecular structure annotation, researchers successfully identified a previously unknown lignan named blechnic acid B. This novel compound, found in Neoblechnum brasiliense, highlights the chemical diversity hidden within under-investigated plant lineages.

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A passageway in a cave whose walls are coloured red by the iron-rich rock
Discoveries

Exploring the Chemical Dark Matter of the Amazon’s Iron Caves with SIRIUS

Deep within the aphotic zones of the Amazon’s ferruginous caves, a hidden world of microbial “dark matter” holds immense potential as a source for pharmacological innovation. A pioneering metabolomic survey of these extreme environments isolates rare bacterial genera that thrive in these iron-rich landscapes. They use SIRIUS to identify and classify chemical features, including potent cyclopeptides demonstrating growth inhibition against cancer cell lines.

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Collaborations

How to… Constrain the Molecular Structure Search Space with Chemical Labeling

Unlocking the chemical ‘dark matter’ in metabolomics is a persistent challenge. A new approach addresses this by integrating derivatisation reactions for chemical labeling directly into the mass spectrometry workflow. It provides crucial structural information which is fed into small molecule annotation tools like SIRIUS to significantly constrain the molecular structure search space and boost annotation accuracy, even for previously undiscovered compounds. This powerful approach offers a scalable solution to unlock the vast, uncharted chemical space of the metabolome.

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Discoveries

Life at the bottom of the sea: Chemical classes of exometabolites investigated with SIRIUS

Examining seawater presents an enduring challenge due to the complexity of molecules present in trace amounts and their dynamic nature. The lowest ecological region of the sea is inhabited by holobionts, such as sponges, which significantly shape the marine chemical landscape through the release of diverse exometabolites. In addressing the need to capture these molecules immediately after release, a novel underwater device was developed, allowing in situ collection and enrichment without harming organisms. To test the device, researchers investigated exometabolites of sponges in the Mediterranean sea using untargeted mass spectrometry and SIRIUS to understand the chemical class distribution. This approach holds promise for studying endangered species in marine protected areas, assessing seasonal variations in exometabolite production, and monitoring toxins or human impacts in the marine environment.

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Discoveries

Scouring the oceans: Revealing the chemical potential of marine microorganisms with SIRIUS

Marine microorganisms offer a rich source of bioactive compounds with unique structures and remarkable biological activity. This makes them an important resource for the search for new therapeutic compounds, which is one of the most pressing challenges of our time. To narrow down the search to the most promising microorganisms, SIRIUS is nearly doubling the number of natural products annotated to estimate the chemical potential of microbial extracts.

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