EXPLORING NOVEL THERAPEUTIC STRATEGIES FOR TARGETING CARDIOVASCULAR AND METABOLIC-RELATED DISEASES

LET’S MOVE SCIENCE FORWARD TOGETHER

3Dallo group aims to develop novel therapeutic strategies working with novel and promising enzymes related to cardiovascular diseases, like CutC:CutD complex found in human gut microbiota, and metabolic diseases, mainly focused on obesity and diabetes, in which AMPK enzyme is our main target. This is achieved by application of state-of-the-art computational and theoretical techniques of quantum mechanics, molecular dynamics simulations and enhanced sampling methods.

We are located at the Torribera Food Science Campus of the Faculty of Pharmacy and Food Sciences of the University of Barcelona. We are members of the Computational Biology and Drug Design consolidated research group (2021 SGR 00671) and the Institute of Theoretical and Computational Chemistry (IQTC).

Utopia is on the horizon. I take two steps, it takes two steps further. I walk 10 steps, and the horizon moves ten steps further. So, what is utopia for? That’s what it’s for, IT IS FOR WALKING

Our lab is focused on understanding the dynamic-structure-activity relationships between small organic molecules or peptides with biomacromolecular targets mainly to be applied in Drug Design.

Our aims are to disclose the allosteric network communications, understand selective activation exerted by modulators towards specific isoforms, study of radical chemical reactions and self-aggregation processes in order to design novel therapeutic strategies or bioactive compounds. This is achieved by utilizing a wide array of computational techniques involving QM and QM/MM methods, classical molecular dynamics simulations or alchemical and enhanced sampling techniques. Additionally, we are developing new computational tools for improving pharmacokinetic profiles.

All these projects are carried out thanks to ours established collaborations with other academic research groups and technology-transfer contracts with industry.