Center for Biological Research. CIB-CSIC
C/ Ramiro de Maeztu, 9
Molecular recognition, chemical biology, glycosciences, innate immunity, Toll-like receptors, drug design, molecular modeling, computational chemistry.
Our research interests lie at the interface between Chemistry and Biology. We apply Molecular Modeling and Computational Chemistry to the understanding of ligand-receptor interactions and molecular recognition processes relevant for the design of drugs and biological probes. Our work is focused in the molecular modeling and computational study of molecular recognition processes involving Pattern Recognition Receptors (PRRs): Toll-like receptors, and Lectins. We apply computational methodologies, such as MD and CG simulations, protein-protein docking, ligand-protein docking, virtual screening and membrane simulations, to the study of the molecular mechanisms involved in the receptors functionality, and in the recognition by their ligands. We combine our work with biological and structural studies, site-directed mutagenesis, and synthesis of novel compounds, in close collaboration with experimental groups.
Role in network:
Support for medicinal chemistry optimisation of drug-like compounds
- Lembo-Fazio L, Billod JM, Di Lorenzo F, Paciello I, Pallach M, Vaz-Francisco S, Holgado A, Beyaert R, Fresno M, Shimoyama A, Lanzetta R, Fukase K, Gully D, Giraud E, Martín-Santamaría S, Bernardini ML, Silipo A 
- Bradyrhizobium lipid A: immunological properties and molecular basis of its binding to the myeloid differentiation protein-2/Toll-Like receptor 4 complex. Front Immunol 9:1888.
- Facchini FA, Zaffaroni L, Minotti A, Rapisarda S, Calabrese V, Forcella M, Fusi P, Airoldi C, Ciaramelli C, Billod JM, Schromm AB, Braun H, Palmer C, Beyaert R, Lapenta F, Jerala R, Pirianov G, Martin-Santamaria S, Peri F 
- Structure-activity relationship in monosaccharide-based Toll-like receptor 4 (TLR4) antagonists. J Med Chem 61:2895-2909. Entova S, Billod JM, Swiecicki JM, Martín-Santamaría S, Imperiali B 
- Insights into the key determinants of membrane protein topology enable the identification of new monotopic folds. Elife 7: pii: e40889. Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F 
- Amphiphilic guanidinocalixarenes inhibit lipopolysaccharide (LPS)- and lectin-stimulated Toll-like receptor 4 (TLR4) signaling. J Med Chem 60:4882-4892. El-Halfawy OM, Klett J, Ingram RJ, Loutet SA, Murphy ME, Martín-Santamaría S, Valvano MA 
- Antibiotic capture by bacterial lipocalins uncovers an extracellular mechanism of intrinsic antibiotic resistance. MBio 8(2): pii: e00225-17.