Ergot alkaloids: from witchcraft till in silico analysis. Multi-receptor analysis of ergotamine metabolites

This study was thus aimed at assessing whether the in silico modeling can be an effective tool to investigate the interaction between multiple serotonin receptors and a wide set of ergotamine metabolites, including experimentally detected molecules and predicted derivatives. Validated models provided precious insights about the effects exerted by metabolic modifications on the receptor-ligand interaction. Such structural information may be useful to support the design of further experimental analysis. Graphical abstract

Source: Toxicology Reports - March 24, 2015 Category: Toxicology Source Type: research