Phytochemistry & Biodiscovery

To increase the success rate in finding bioactive natural material, we implement computational and biochemometric techniques in pharmacognostic workflows. For instance, we apply pharmacophore modelling and molecular docking for virtual screening of natural product molecular databases, as well as chemometric approaches, e.g. using heterocovariance analyses.

Predicted ligand target interactions are used to provide insights into the molecular mechanism of identified bioactive compounds and to unravel the polypharmacological complexity of botanicals.


Kirchweger B, Wasilewicz A, Fischhuber K, Tahir A, Chen Y, Heiss EH, Langer T, Kirchmair J, Rollinger JM (2022): In silico and in vitro approach to assess direct allosteric AMPK activators from nature. Planta Medica 88(9-10):794-804. 10.1055/a-1797-3030

Zwirchmayr J, Grienke U, Hummelbrunner S, Seigner J, de Martin R, Dirsch VM, Rollinger JM (2020): A biochemometric approach for the identification of in vitro anti-inflammatory constituents in masterwort. Biomolecules; 10: 679. 10.3390/biom10050679

Grienke U, Kaserer T, Kirchweger B, Lambrinidis G, Kandel RT, Foster PA, Schuster D, Mikros E, Rollinger JM (2020): Steroid sulfatase inhibiting lanostane triterpenes - Structure activity relationship and in silico insights. Bioorganic Chemistry; 95: 103495. 10.1016/j.bioorg.2019.103495

Ristivojevic PM, Tahir A, Malfent F, Opsenica DM, Rollinger JM (2019): High-performance thin-layer chromatography/bioautography and liquid chromatography-mass spectrometry hyphenated with chemometrics for the quality assessment of Morus alba samples. Journal of Chromatography A; 1594: 190-198. 10.1016/j.chroma.2019.02.006

Kirchweger B, Rollinger JM (2019): A strength-weaknesses-opportunities-threats (SWOT) analysis of cheminformatics in natural product research. Progress in the Chemistry of Organic Natural Products; 110: 239-271. 10.1007/978-3-030-14632-0_7

Grienke U, Foster PA, Zwirchmayr J, Tahir A, Rollinger JM, Mikros E (2019): 1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues. Scientific Reports; 9: 1-10. 10.1038/s41598-019-47434-8