Pharmacoinformatics & Drug Design

Computational polypharmacology: Multi-Target drug design for neurodegenerative diseases

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.

Structural insights into the substrate specificity and transport mechanisms in the Nitrate/Peptide Transporter (NPF) Family

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).

Understanding the binding mechanisms of endo and phytocannabinoids into the human CB1 receptor

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.

Drug design of novel antimicrobial agents

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.