A new and more efficient computational method to design drugs, on the cover of ʻNature Chemistryʼ
The scientific journal Nature Chemistryʼs cover highlights the study of a research team of the University of Barcelona, which developed a new efficient computational method to identify new drugs. This new breakthrough brings an approach to face the discovery of molecules with biological activity, and thus complements the conventional tools to make advances in the rational design of drugs.
The distinguished study appearing on the cover of Nature Chemistry is led by the ICREA researcher Xavier Barril, from the Faculty of Pharmacy and Food Sciences and the Institute of Biomedicine of the University of Barcelona (IBUB). The study counts with the participation of the professor Francisco Javier Luque and the researcher in training Sergio Ruiz Carmona, from the mentioned faculty.
The scientific journal Nature Chemistryʼs cover highlights the study of a research team of the University of Barcelona, which developed a new efficient computational method to identify new drugs. This new breakthrough brings an approach to face the discovery of molecules with biological activity, and thus complements the conventional tools to make advances in the rational design of drugs.
The distinguished study appearing on the cover of Nature Chemistry is led by the ICREA researcher Xavier Barril, from the Faculty of Pharmacy and Food Sciences and the Institute of Biomedicine of the University of Barcelona (IBUB). The study counts with the participation of the professor Francisco Javier Luque and the researcher in training Sergio Ruiz Carmona, from the mentioned faculty.
Aim: selecting molecules of interest to create new drugs
Improving the efficacy and efficiency in drug discovery is a key goal in pharmacological research. With this aim, it is essential to find molecules that can join a target protein and modify its behaviour according to their clinical needs. “All current methods to predict if a molecule will join the wished protein are based on affinity, that is, in the complexʼs thermodynamic stability. What we are proving is that molecules have to create complexes that are structurally stable, and that it is possible to distinguish between active and inactive complexes by looking at what specific interactions are hard to break”, says Professor Xavier Barril.
The new method, open to all the scientific community, allows identifying the molecules that have more probabilities to join target proteins and therefore, select molecules that can be starting points to create new drugs. “This process -continues Barril- complements existing methods and allows multiplying five times the efficacy of the best current processes with low computational costs. In fact, we are successfully applying it on several projects in the fields of cancer or infectious diseases, among others”.
New approaches to the study of drug-protein complexes
This study presents a new way of thinking regarding the drug-protein complexes. “We are not looking to a balance situation -in which molecules create the best possible interactions- but we also think of how the complex will break, which the breaking points are and how we can improve these molecules to make them more break-resistant. Now we have to focus on this phenomenon to understand it better and see if by making more complex models we can still improve our predictions” concludes the researcher.