In silico and in vitro detection of mitochondrial toxicity
2020
University of Vienna, Vienna, Austria
A model was developed for the prediction of mitochondrial toxicity of various substances by combining structure-based methods with in silico methods. The focus was on the human mitochondrial complex I of the respiratory chain, which is known to be blocked by the pesticide rotenone and its analogue deguelin. Based on the common blocking mechanism, virtual screening of databases (DrugBank and Chemspace library) was performed, improved with machine learning and thus, other possibly toxic substances were identified. The complex I inhibitors were verified via testing in LUHMES cell cultures.
Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway
Gerhard F. Ecker
Added on: 09-28-2020
[1] https://www.sciencedirect.com/science/article/pii/S2468111319300684?via%3Dihub
