Pharmacoinformatics & Drug Design
We are actively working on the search for effective drugs for the treatment of neurodegenerative diseases, applying different strategies in medical chemistry, molecular biology and chemoinformatics.
We are using glucosinolate defense compounds as a model system to unravel the transport mechanism mediated by the glucosinolate symporters GTR1, GTR2 and GTR3, members of the Nitrate/peptide family (NPF), which exhibit glucosinolate specificity (GTR3 transports tryptophan but not methionine-derived glucosinolates, whereas GTR1 and GTR2 transport both).
We would like to understand why structurally different compounds such endo and phytocannabinoids interact with the same cannabinoid (CB1) receptor apparently at the same binding site. Endo- and phytocannabinoids are of great importance and understanding the mechanism by which human cannabinoid receptors are modulated will open up new avenues for drug development targeting these receptors.
Figure taken and adapted from Hua, T. et al. Cell 2016, 167, 750–762.
We are focusing in small molecules such as ionic liquids as well as peptides and its interaction with bacterial membranes. We describe how this bioactive molecules disrupt the membrane from the atomistic point of view by using unbiased molecular dynamics simulations.