Computational Biology, Chemistry and Gastronomy

Department of Nutrition, Food Science and Gastronomy
Campus Torribera - Faculty of Pharmacy
University of Barcelona

Prat de la Riba 171
Santa Coloma de Gramenet

Principal investigators: Javier Luque Researcher: Axel Bidon-Chanal · Carolina Estarellas · Tiziana Ginex · William Zamora · Constantí Seira · Antonio Viayna · Javier Vázquez · Elnaz Aledavood · David Vílchez · Marta Vila

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Current
Research

Our research is mainly focused on three different fields, all of them, related to the computational field.

Computational Chemistry

Our interest is to examine the chemical properties of molecules to understand their propensity to participate in reactive processes and to form noncovalent interactions. We are interested in the chemical reactivity of small compounds that can be used as reduced models of biomolecular systems, to the influence exerted by the environment, and the mechanistic events that dictate the outcome of complex reactions.

Computational Biology

Our aim is to translate the knowledge about the properties of molecules to the interaction with macromolecular targets and the regulation of the biological response. This interest has been focused on the development of multitarget compounds targeting neurodegenerative diseases, where our studies have led to the development of compounds interacting with cholinesterases, beta-secretase, monoamino oxidase, and beta-amyloid aggregation. Other area of interest deals with infectious diseases. Our interest here has been focused on the role of the truncated hemoglobin N from M. tuberculosis, the development of bioactive compounds able to interfere with key targets of the influenza A virus, and searching for novel antimalarial drugs.

Computational gastronomy

This is an emerging discipline placed at the data analytics–gastronomy interface. Two projects are currently being developed within this field: CC-Cuina (Culinary Corpora Comparison) and Appetit. CC-Cuina analyzes ingredients, techniques and the relationship between them in culinary recipes applying information extraction, natural language processing and network analysis techniques. Appetit is a tool designed to suggest ingredient combinations based on the food-bridging hypothesis, assuming that two ingredients may become combined through a chain of pairwise affinities.

Selected
Publications

Ginex, T.; Trius, M.; Luque, F. J. Computational Study of the Aza-Michael addition of the flavonoid (+)-taxifolin in the inhibition of b-amyloid fibril aggregation. Chem. Eur. J. 24: 5813-5824, 2018. doi: 10.1002/chem.201706072

Vázquez, J.; Deplano, A.; Herrero, A.; Ginex, T.; Gibert, E.; Rabal, O.; Oyarzabal, J.; Herrero, E.; Luque, F. J. Development and validation of molecular overlays derived from three-dimensional hydrophobic similarity with Pharmscreen. J. Chem. Inform. Model. 58: 1596-1609, 2018. doi: 10.1021/acs.jcim.8b00216

Alencar, N.; Sola, I.; Linares, M.; Juárez-Jiménez, J.; Pont, C.; Viayna, A.; Vílchez, D.; Sampedro, C.; Abad, P.; Pérez-benavente, S.; Lameira, J.; Bautista, J. M.; Muñoz-Torrero, D.; Luque, F. J. First homology model of Plasmodium  falciparum glucose-6-phosphate dehydrogenase: Discovery of selective substrate analog-based inhibitors as novel antimalarial agents. doi: 10.1016/j.ejmech.2018.01.044

Di Pietro, O.; Juárez-Jiménez, J.; Muñoz-Torrero, D.; Laughton, C. A.; Luque, F. J. Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors. PloS One 12: e0177683, 2017. doi:   10.1371/journal.pone.0177683

Llabrés, S.; Juárez-Jiménez, J.; Masetti, M.; Leiva, R.; Vázquez, S.; Gazzarrini, S.; Moroni, A.; Cavalli, A.; Luque, F. J. Mechanism of the pseudoirreversible binding of amantadine to the M2 proton channel. J. Am. Chem. Soc. 138: 15345-15358, 2016. doi: 10.1021/jacs.6b07096

Selected
Publications