Phytochemistry & Biodiscovery

By implementation of computational techniques in pharmacognostic workflows, e.g. pharmacophore-based virtual screening, molecular docking and molecular dynamics simulations, we aim to increase the success rate in finding bioactive natural material. 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.

e.g.:

Kirchweger B, Kratz JM, Ladurner A, Grienke U, Langer T, Dirsch V, Rollinger JM . In silico workflow for the discovery of natural products activating the G protein-coupled bile acid receptor 1. Frontiers in Chemistry, vol 6, pp. 242, 2018. DOI: 10.3389/fchem.2018.00242

Kaserer TK, Schuster D, Rollinger JM. Chemoinformatics in Natural Products Research. In: Applied Chemoinformatics. A Textbook; ed. Gasteiger, J.; Engel, T. 2nd Edition, Wiley, 2018, DOI: 10.1002/9783527806539.ch6c.


Kratz JM, Mair CE, Oettl K, Saxena P, Scheel O, Schuster D, Hering S, Rollinger JM. hERG channel blocking ipecac alkaloids identified by combined in silico–in vitro screening. Planta Medica 2016. 10.1055/s-0042-105572

Grienke U, Mair CE, Saxena P, Baburin I, Scheel O, Ganzera M, Schuster D, Hering S, Rollinger JM. Human Ether-a-go-go Related Gene (hERG) Channel Blocking Aporphine Alkaloids from Lotus Leaves and Their Quantitative Analysis in Dietary Weight Loss Supplements. Journal of Agricultural and Food Chemistry, vol 63, no. 23, pp. 5634-5639. 201, 2015. 10.1021/acs.jafc.5b01901