Phytochemistry & Biodiscovery

We use 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:

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. https://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. https://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. https://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. https://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. https://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. https://www.ncbi.nlm.nih.gov/pubmed/36543521 ACS Author Choice