Phytochemistry & Biodiscovery

Identity and purity of the starting material are prerequisites for safety and efficacy of herbal medicinal products. For unambiguous identification and quality assessment of herbal drugs and their preparations we use robust, quick and reliable methods like HPTLC, microscopy, UV/VIS-spectrophotometry, GC, UPLC and FTIR. Sophisticated combinations of high-performance separation techniques with specific high-end detectors (e.g. GC-MS, UPLC-DAD-MSn, UPC2-PDA-QDa, UPLC-MS/MS) allow for the identification and exact quantification of very small amounts of compounds, even present in complex matrices or mixtures like plant extracts, tissues or body fluids.


Selected Papers:

Kapp K, Gafriller J, Kirchweger B, Rollinger JM, Grienke U. Supercritical fluid-based protocol for the identification and quantitation of triterpenoids in commercial Inonotus obliquus (chaga) samples. J Chromatogr A. 2025; 1758:466197. www.ncbi.nlm.nih.gov/pubmed/40639128

Schuhknecht L, Ortmayr K, Janes J, Blasi M, Panoussis E, Bors S, Dorcakova T, Fuhrer T, Beltrao P, Zampieri M. A human metabolic map of pharmacological perturbations reveals drug modes of action. Nat Biotechnol. 2025. www.ncbi.nlm.nih.gov/pubmed/39875672

Eichenauer E, Sykora C, Ortmayr K, Glasl S. "Radix Saniculae": Phytochemical characterization and potential adulteration of an Austrian traditional wound-healing agent. Plants. 2025;14(2). www.ncbi.nlm.nih.gov/pubmed/39861619

Göls T, Eichenauer E, Langeder J, Aichner GF, Mauser G, Amtmann L, Grienke U, Glasl S. Ultra high-performance supercritical fluid chromatography for the quantitation of diterpene resin acids in Norway spruce samples. Front Pharmacol. 2022; 13: 906411. www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2022.906411/full

Cell lines offer a scalable and controlled framework for the early in vitro characterization of bioactive compounds and multi-compound mixtures. To gain insights into compound uptake, phenotypic responses and toxicity, we use human cell lines cultivated in 96-well plates and monitor phenotypes and molecular profiles using automated live-cell imaging and MS-based metabolomics, respectively.

Caenorhabditis elegans is a 1 mm sized, plain nematode and one of the most important model organisms in biological research. This invertebrate has emerged as a valuable in vivo model to identify novel drugs and drug targets in a phenotype-oriented way - also as an alternative to target- and mechanism-based screening strategies.
The worm models currently used in our lab focus on the discovery of natural products with the ability to modulate fat metabolism, affect life- and health span or enhance the resistance against reactive oxygen species.


Selected Papers:

Redl M, Weisenburger S, Wasilewicz A, Grienke U, Lehner MD, Bredenbröker D and Rollinger JM. Miquelianin and spiraeoside from Filipendula ulmaria mitigate α-synuclein accumulation in C.elegans and reduce the expression of neuroinflammatory cytokines in human microglia. Front. Pharmacol. 2026;16:1720314. doi: 10.3389/fphar.2025.1720314

Górecka W, Żeber-Lubecka N, Ostrowska M, Redl M, Padewska D, Świder O, Bryła M, Olędzka A, Berezovska D, Włodarczyk M, Szeleszczuk Ł, Bamburowicz-Klimkowska M, Rollinger JM, Czerwińska ME. Exploration of Chaenomeles japonica, Cornus mas, and Hippophaë rhamnoides extract properties – insight into human gut composition and health-related parameters in Caenorhabditis elegans. Food Bioscience. 2026; Volume 79, 108623. doi.org/10.1016/j.fbio.2026.108623

Redl M, Shayegan A, Rollinger JM. Application of 3Rs in Caenorhabditis elegans research for the identification of health-promoting natural products. Planta Med. 2024;90(7-08):576-87. www.ncbi.nlm.nih.gov/pubmed/38843797

Kirchweger B, Zwirchmayr J, Grienke U, Rollinger JM. The role of Caenorhabditis elegans in the discovery of natural products for healthy aging. Nat Prod Rep. 2023 Dec 13;40(12):1849-1873. pubs.rsc.org/en/content/articlehtml/2023/np/d3np00021d

Zwirchmayr J, Cruz CD, Grienke U, Tammela P, Rollinger JM. Biochemometry identifies ostruthin as pluripotent antimicrobial and anthelmintic agent from masterwort. iScience. 2023;26(9):107523. www.ncbi.nlm.nih.gov/pubmed/37636068

Kirchweger B, Klein-Junior LC, Pretsch D, Chen Y, Cretton S, de Gasper AL, Heyden YV, Christen P, Kirchmair J, Henriques AT, Rollinger JM. Azepine-indole alkaloids from Psychotria nemorosa modulate 5-HT2A receptor and prevent in vivo protein toxicity in transgenic C. elegans. Frontiers in Neuroscience 2022 Sec. Neuropharmacology, Volume 16 - 2022. www.frontiersin.org/journals/neuroscience/articles/10.3389/fnins.2022.826289/full

We use MS- and NMR-based computational and biochemometric techniques in pharmacognostic workflows to increase the success rate in finding bioactive natural material.
These tools are applied to unravel the polypharmacological complexity of multicomponent mixtures, to identify bioactive constituents and provide insights into their putative molecular mechanism, e.g. by molecular modelling, docking and virtual screening of natural product molecular databases. Chemometric approaches include NMR-based heterocovariance analyses and MS-based molecular networking.


Selected Papers:

Adelsberger S, Perhal AF, Bertaina L, Schwarz PF, Dirsch VM, Rollinger JM, Grienke U. Biochemometric 2D NMR-Based Heterocovariance Analysis: A Targeted Approach for Identifying Bioactive Compounds in Complex Mixtures. Anal Chem. 2025 Oct 21;97(41):22508-22517. www.ncbi.nlm.nih.gov/pubmed/41076651/

Wasilewicz A, Areesanan A, Kirchweger B, Nicolay S, Waltenberger E, Beniddir MA, Gründemann C, Rollinger JM, Grienke U. Combining the strengths of MS and NMR in biochemometrics: A case study on Buddleja officinalis. J Nat Prod. 2025;88(5):1099-110. www.ncbi.nlm.nih.gov/pubmed/39503999

Wasilewicz A, Bojkova D, Beniddir MA, Cinatl J, Jr., Rabenau HF, Grienke U, Rollinger JM, Kirchweger B. Molecular networking unveils anti-SARS-CoV-2 constituents from traditionally used remedies. J Ethnopharmacol. 2024;319(Pt 2):117206. www.ncbi.nlm.nih.gov/pubmed/37783406

Wasilewicz A, Zwirchmayr J, Kirchweger B, Bojkova D, Cinatl J, Jr., Rabenau HF, Rollinger JM, Beniddir MA, Grienke U. Discovery of anti-SARS-CoV-2 secondary metabolites from the heartwood of Pterocarpus santalinus using multi-informative molecular networking. Front Mol Biosci. 2023;10:1202394. www.ncbi.nlm.nih.gov/pubmed/37347040

Zwirchmayr J, Schachner D, Grienke U, Rudzionyte I, de Martin R, Dirsch VM, Rollinger JM. Biochemometry identifies suppressors of pro-inflammatory gene expression in Pterocarpus santalinus heartwood. Phytochemistry. 2023;212:113709. www.ncbi.nlm.nih.gov/pubmed/37150433

Wasilewicz A, Kirchweger B, Bojkova D, Abi Saad MJ, Langeder J, Butikofer M, Adelsberger S, Grienke U, Cinatl J, Jr., Petermann O, Scapozza L, Orts J, Kirchmair J, Rabenau HF, Rollinger JM. Identification of natural products inhibiting SARS-CoV-2 by targeting viral proteases: A combined in silico and in vitro approach. J Nat Prod. 2023;86(2):264-75. www.ncbi.nlm.nih.gov/pubmed/36651644 ACS Editors’ Choice

Langeder J, Döring K, Schmietendorf H, Grienke U, Schmidtke M, Rollinger JM. 1H NMR-based biochemometric analysis of Morus alba extracts toward a multipotent herbal anti-infective. J Nat Prod. 2023;86(1):8-17. www.ncbi.nlm.nih.gov/pubmed/36543521 ACS Author Choice

We use LC-HRMS and LC-MS/MS approaches for targeted and non-targeted metabolic profiling to characterize the molecular composition of diverse biological materials, from plant extracts to human cells

The enormous structural diversity of secondary metabolites from plants, fungi, microorganisms, and marine sources provides an indispensable resource for new bioactive substances and lead structures from numerous classes of compounds. In the process of early drug discovery guided by rationalized approaches natural products are investigated for their bioactivity (e.g. on cellular systems, see “Molecular Targets” group). Our research mainly focuses on the identification of novel drug leads against communicable and non-communicable diseases.


Selected Papers:

Gafriller J, Cruz CD, Brungs C, Kapp K, Wasilewicz A, Tammela P, Rollinger JM. Sanggenon C – A novel anti-enterococcal agent from Morus alba root bark. J Ethnopharmacol. 2025, 353:120443. https://doi.org/10.1016/j.jep.2025.120443

Korczak M, Redl M, Roszkowski P, Granica S, Rollinger JM, Heiss E, Piwowarski JP. Synthesis, characterization, and anti-inflammatory potential of serotonin- and dopamine-conjugates of urolithin A. Biomed Pharmacother. 2025;189:118282. www.ncbi.nlm.nih.gov/pubmed/40554288

Pfleger T, Ortmayr K, Steiner K, Zaher R, Seiser S, Elbe-Burger A, Heiss E, Klang V. Radical scavenging effect of skin delivery systems using Korean red ginseng extract and assessment of their biocompatibility with human primary dermal fibroblasts and HaCaT keratinocytes. Int J Pharm. 2025;674:125477. www.ncbi.nlm.nih.gov/pubmed/40097056

Crudo F, Partsch V, Braga D, Blazevic R, Rollinger JM, Varga E, Marko D. Discovery of the Alternaria mycotoxins alterperylenol and altertoxin I as novel immunosuppressive and antiestrogenic compounds in vitro. Arch Toxicol. 2025;99(1):407-21. www.ncbi.nlm.nih.gov/pubmed/39358629

Schwarzinger J, Adelsberger S, Ortmayr K, Stellnberger SL, Tahir A, Hädrich G, Pichler V, Rollinger JM, Grienke U, Dailey LA. Biopharmaceutical profiling of anti-infective sanggenons from Morus alba root bark for inhalation administration. Int J Pharm X. 2024;8:100272. www.ncbi.nlm.nih.gov/pubmed/39252692

Traditional medicinal systems all over the world have applied herbal drugs over millennia. Research based on this enormous resource creates new insights into the traditional medical systems and the elucidation of the active principles of such plants provides new bioactive compounds which can be developed for future applications in therapy.


Selected Papers:

Areesanan A, Wasilewicz A, Nicolay S, Grienke U, Zimmermann-Klemd AM, Rollinger JM, Gründemann C. Evaluation of in vitro pharmacological activities of medicinal mushrooms in the context of dry eye disease. Front Pharmacol. 2025;16:1557359. www.ncbi.nlm.nih.gov/pubmed/40110128

Areesanan A, Wasilewicz A, Kirchweger B, Nicolay S, Zimmermann-Klemd A, Grienke U, Rollinger JM, Gründemann C. Pharmacological in vitro profiling of Buddleja officinalis flower extracts in the context of dry eye disease. Biomed Pharmacother. 2024;181:117685. www.ncbi.nlm.nih.gov/pubmed/39541792

Vanekova Z, Holloway P, Rollinger JM. Vaccinium uliginosum L. (bog bilberry) and the search for its alleged toxicity: A review. Front Toxicol. 2024;6:1358840. www.ncbi.nlm.nih.gov/pubmed/38357417

Eichenauer E, Saukel J, Glasl S. VOLKSMED Database: A source for forgotten wound healing plants in Austrian folk medicine. Planta Med. 2024;90(7-08):498-511. www.ncbi.nlm.nih.gov/pubmed/38843790

Eichenauer E, Jozic M, Glasl S, Klang V. Spruce balm-based semisolid vehicles for wound healing: Effect of excipients on rheological properties and ex vivo skin permeation. Pharmaceutics. 2023;15(6). www.ncbi.nlm.nih.gov/pubmed/37376126

Equipment for metabolic profiling/analysis/dereplication of multicomponent mixtures from different matrices:

• UHPSFC Waters Acquity UPC2 system with PDA, evaporative light scattering detector (ELSD), and quadrupole Dalton (QDa) mass detector
• UPLC systems with different selective (such as UV/Vis, diode array and mass detectors) and universal detectors, such as ELSD and charged aerosol detectors (CAD)
• LC-MS/MS system SCIEX QTRAP 4500 with ESI ion source for the sensitive quantitation in complex matrices
• UPLC-Thermo LTQ XL™ Linear Ion Trap Mass Spectrometer with ESI and APCI ion source for metabolite profiling and dereplication
• Capillary gas chromatograph combined with a single quadrupole spectrometer (GC-MS) with EI- and CI-ionization for the identification of volatile compounds
• Different HPLC systems with UV/Vis, DAD and/or ELSD for routine analysis
• Gas chromatography instruments with flame ionization detectors (FID)
• High-performance TLC CAMAG instrumentation with sample application unit, automatic chromatographic chamber, TLC visualizer and evaluation unit

• SCIEX X500R QTOF LC-HRMS system with ESI ion source and optional APCI mode
• Bruker high resolution NMR spectrometers (400 MHz, 500 MHz and 700 MHz) with autosampler and Prodigy CryoProbe (TCI) for enhanced sensitivity*
• UV/VIS spectrophotometers
• Attenuated total reflection (ATR) - Fourier transform infrared (FTIR) spectrophotometer
  
  * shared use with or access via the Division of Pharmaceutical Chemistry

• Preparative supercritical fluid chromatograph (Waters SFC Prep-15) with parallel detection units (PDA, ELSD, QDa) and fraction collector for isolation with a minimum of organic solvent consumption
• Preparative HPLC systems with autosampler, DAD and fraction collector
• High performance counter-current chromatograph (HPCCC), optional ELSD and fraction collector via Interchim puriFlash
• Ultra-performance flash chromatograph Interchim puriFlash 5.250 combined with PDA and ELSD

• Inverted Fluorescence Microscope Axio Observer Z.1 (motorized stage, multi-channel fluorescence) – high-performance motorized inverted widefield microscopy used for multi-channel fluorescence analysis, live-organism imaging, and functional bioassays using C. elegans models.
   
• Multimode Microplate Reader Tecan GENios with absorbance, fluorescence, luminescence modes) used for high-throughput pharmacological bioassays, enzyme kinetics, and chemical screening in multi-well formats.

• Accelerated solvent extraction (ASE) instrument: Thermo Fisher Scientific Dionex ASE 350
• Supercritical fluid extraction (SFE) instrument: Waters MV-10
• Centrifugal vacuum evaporator SP Industries Genevac EZ‑2 4.0 Elite
• Benchtop manifold freeze-drier for low-temperature vacuum sublimation