Group Leader/s

 

intro

 

The research interests of the CCB group lie at the interface between Chemistry and Biology, by means of molecular modeling and computational chemistry applied to the understanding of ligand-receptor interactions and molecular recognition processes relevant for drug design. We combine these investigations with structural studies, synthesis of compounds, and biological studies in close collaboration with international groups, within a multidisciplinary and integrative approach.

We are focused on the study of the molecular recognition processes involving Pattern Recognition Receptors (PRRs), such as Toll-like receptors (main actors in innate immunity), and lectins (carbohydrate-binding proteins with important roles in infection, inflammation, and tumor progression). Our global goal is to understand the molecular details of ligand recognition as a source of new compounds able to modulate the target behaviour with possible therapeutic applications.

 

 

 

Members

Computational Chemical Biology
 
 

Funding

Current funding

MINECO. CTQ2017-88353-R. Computational studies of innate immunity molecular mechanisms: Toll-like receptors. 2018-2021

Comunidad de Madrid. S2010/BMD-2316. Biología y fisiopatología del sistema del complemento. 2018-2021

CSIC-COV19-082 & Fondo SUPERA “BlockAce”. Multidisciplinary approach to blocking SARS-CoV-2 entry through antivirals and Decoy-ACE2 fragments. 2020-21.

PRACE COVID-19-26. Identification of inhibitors of SARS-CoV-2 S protein. 2020-21.

PRACE-ICEI. Call#4. Molecular mechanisms of innate immunity and bacterial resistance. 2021
 

Past funding

Red Española de Supercomputación (RES). QSB-2020-2-0017. Computational simulations of liposomes as models for the study of AMR. 2020.

MINECO. CTQ2014-57141-R. Molecular Pattern Recognition Receptors: Computational Chemistry Insights for Drug Design and Innate Immunity Modulation.

Marie Skłodowska-Curie Actions. Innovative Training Networks. H2020-MSCA-ITN-2014. “TOLLerant” Toll-Like Receptor 4 activation and function in diseases: an integrated chemical-biology approach. www.tollerant.eu

MINECO. CTQ2011-22724. Molecular recognition processes of therapeutic targets involved in immunity and bacterial infection. Approaches from Computational Chemistry.

Marie Curie Initial Training Networks FP7-PEOPLE-2012-ITN 317297. “GLYCOPHARM. The Sugar Code: from (bio)chemical concept to clinics”. www.glycopharm.eu

COST Action BM1003. “Microbial cell Surface determinants of virulence as targets for new therapeutics in cystic fibrosis”. www.cost-bm1003.info/

 

More info

Currently the group does not have any open position but we are happy to help in the applications for PhD and post-doctoral fellowships.

Contact: smsantamaria @ cib.csic.es