Publications | Centro de Investigaciones Biológicas Margarita Salas

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Di Carluccio C, Crisman E, Manabe Y, Forgione RE, Lacetera A, Amato J, Pagano B, Randazzo A, Zampella A, Lanzetta R, Fukase K, Molinaro A, Crocker PR, Martín-Santamaría S,* Marchetti R,* Silipo A.* [2020]. Characterisation of the Dynamic Interactions between Complex N-Glycans and Human CD22. ChemBioChem. 2020, 21, 129-140. DOI: 10.1002/cbic.201900295

Gimeno A, Delgado S, Valverde P, Bertuzzi S, Berbís MA, Echavarren J, Lacetera A, Martín-Santamaría S, Surolia A, Cañada FJ, Jiménez-Barbero J, Ardá A. [2019]. Minimizing the Entropy Penalty for Ligand Binding: Lessons from the Molecular Recognition of the Histo Blood-Group Antigens by Human Galectin-3. Angew. Chem. Int. Ed. Engl. 2019, 58, 7268-7272. DOI: 10.1002/anie.201900723

**Medve L, Achilli S, Guzman-Caldentey J, Thépaut M, Senaldi L, Le Roy A, Sattin S, Ebel C, Vivès C, Martin-Santamaria S,* Bernardi A,* Fieschi F.* [2019].** Enhancing Potency and Selectivity of a DC-SIGN Glycomimetic Ligand by Fragment-Based Design: Structural Basis. Chem. A Eur. J. 2019, 25, 14659-14668. DOI: 10.1002/chem.201903391

Cochet F, Facchini FA, Zaffaroni L, Billod JM, Coelho H, Holgado A, Braun H, Beyaert R, Jerala R, Jimenez-Barbero J, Martin-Santamaria S, Peri F. [2019]. Novel carboxylate-based glycolipids: TLR4 antagonism, MD-2 binding and self-assembly properties. Sci. Rep. 2019, 9(1):919. DOI: 10.1038/s41598-018-37421-w

Canal-Martín A, Sastre J, Sánchez-Barrena MJ, Canales A, Baldominos S, Pascual N, Martínez-González L, Molero D, Fernández-Valle ME, Sáez E, Blanco-Gabella P, Gómez-Rubio E, Martín-Santamaría S, Sáiz A, Mansilla A, Cañada FJ, Jiménez-Barbero J, Martínez A, Pérez-Fernández R. [2019]. Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library. Nat. Commun. 2019, 10, (1):2798. DOI: 10.1038/s41467-019-10627-w

Moleres J, Fernández-Calvet A, Ehrlich RL, Martí S, Pérez-Regidor L, Euba B, Rodríguez-Arce I, Balashov S, Cuevas E, Liñares J, Ardanuy C, Martín-Santamaría S, Ehrlich GD, Mell JC, Garmendia J. [2018]. Antagonistic Pleiotropy in the Bifunctional Surface Protein FadL (OmpP1) during Adaptation of Haemophilus influenzae to Chronic Lung Infection Associated with Chronic Obstructive Pulmonary Disease. mBio. 2018, 9(5). pii: e01176-18. DOI: 10.1128/mBio.01176

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. [2018]. Structure-Activity Relationship in Monosaccharide-Based Toll-Like Receptor 4 (TLR4) Antagonists. J. Med. Chem. 2018, 61, 2895-2909. DOI: 10.1021/acs.jmedchem.7b01803

Entova S, Billod JM, Swiecicki JM, Martín-Santamaría S, Imperiali B. [2018]. Insights into the key determinants of membrane protein topology enable the identification of new monotopic folds. Elife. 2018, 7. pii: e40889. DOI: 10.7554/eLife.40889

Computational tools for Chemical Biology. [2018]. Editor: S. Martín-Santamaría. London. Chemical Biology series. Royal Society of Chemistry. ISBN: 978-1-78262-700-5

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.* [2018]. Bradyrhizobium Lipid A: Immunological Properties and Molecular Basis of Its Binding to the Myeloid Differentiation Protein-2/Toll-Like Receptor 4 Complex. Front. Immunol. 2018, 14, 9:1888. DOI: 10.3389/fimmu.2018.01888

Di Lorenzo F, Billod J-M, Martín-Santamaría S, Silipo A, Molinaro A. [2017]. Gram-Negative Extremophile Lipopolysaccharides: Promising Source of Inspiration for a New Generation of Endotoxin Antagonists. Eur. J. Org. Chem. 28, 4055–4073. Front cover.

Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F. [2017]. Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling. J. Med. Chem. 2017, 60, 4882–4892. Issue cover.

El-Halfawy OM, Klett J, Ingram RJ, Loutet SA, Murphy ME, Martín-Santamaría S, Valvano MA. [2017]. Antibiotic Capture by Bacterial Lipocalins Uncovers an Extracellular Mechanism of Intrinsic Antibiotic Resistance. mBio, 8(2). pii: e00225-17.

Vašl J, Oblak A, Peternelj TT, Klett J, Martín-Santamaría S, Gioannini TL, Weiss JP, Jerala R. [2016]. Molecular Basis of the Functional Differences between Soluble Human Versus Murine MD-2: Role of Val135 in Transfer of Lipopolysaccharide from CD14 to MD-2. J. Immunol. 2016, 196, 2309-18.

**Ciaramelli C, Calabrese V, Sestito SE, Pérez-Regidor L, Klett J, Oblak A, Jerala R, Piazza M, Martín-Santamaría S,* Peri F.* [2016].** Glycolipid-based TLR4 modulators and fluorescent probes: rational design, synthesis and biological properties. Chem. Biol. & Drug Des. 2016, 88, 217-29.

**Ghirardello M, de Las Rivas M, Lacetera A, Delso I, Lira-Navarrete E, Tejero T, Martín-Santamaría S,* Hurtado-Guerrero R,* Merino P.* [2016].** Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates. Chem. A. Eur. J. 22, 7215-24.

**Pérez-Regidor L, Zarioh M, Ortega L, Martín-Santamaría S.* [2016].** Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators. Int. J. Mol. Sci. 2016, 17(9). pii: E1508.

**Billod JM, Lacetera A, Guzmán-Caldentey J, Martín-Santamaría S.* [2016].** Computational Approaches to Toll-Like Receptor 4 Modulation. Molecules, 2016, 21(8). pii: E994.

**Di Lorenzo F, Kubik Ł, Oblak A, Lorè NI, Cigana C, Lanzetta R, Parrilli M, Hamad MA, De Soyza A, Silipo A, Jerala R, Bragonzi A, Valvano MA, Martín-Santamaría S,* Molinaro A.* [2015].** Activation of human TLR4/MD-2 by hypoacylated lipopolysaccharide from a clinical isolate of Burkholderia cenocepacia. J. Biol. Chem. 2015, 290, 21305-19.

**Molinaro A,* Holst O, Di Lorenzo F, Callaghan M, Nurisso A, D´Errico G, Zamyatina A, Peri F, Berisio R, Jerala R, Jiménez-Barbero J, Silipo A, Martín-Santamaría S.* [2015].** Chemistry of lipid A: at the heart of innate immunity. Chem. A Eur. J. 21, 500-19.

Entova S, Billod JM, Swiecicki JM, Martín-Santamaría S, Imperiali B. [2018]. Insights into the key determinants of membrane protein topology enable the identification of new monotopic folds. Elife. 2018, 7. pii: e40889. DOI: 10.7554/eLife.40889

Computational tools for Chemical Biology. [2018]. Editor: S. Martín-Santamaría. London. Chemical Biology series. Royal Society of Chemistry. ISBN: 978-1-78262-700-5

Di Lorenzo F, Billod J-M, Martín-Santamaría S, Silipo A, Molinaro A. [2017]. Gram-Negative Extremophile Lipopolysaccharides: Promising Source of Inspiration for a New Generation of Endotoxin Antagonists. Eur. J. Org. Chem. 28, 4055–4073. Front cover.

Sestito SE, Facchini FA, Morbioli I, Billod JM, Martin-Santamaria S, Casnati A, Sansone F, Peri F. [2017]. Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling. J. Med. Chem. 2017, 60, 4882–4892. Issue cover.

El-Halfawy OM, Klett J, Ingram RJ, Loutet SA, Murphy ME, Martín-Santamaría S, Valvano MA. [2017]. Antibiotic Capture by Bacterial Lipocalins Uncovers an Extracellular Mechanism of Intrinsic Antibiotic Resistance. mBio, 8(2). pii: e00225-17.

Vašl J, Oblak A, Peternelj TT, Klett J, Martín-Santamaría S, Gioannini TL, Weiss JP, Jerala R. [2016]. Molecular Basis of the Functional Differences between Soluble Human Versus Murine MD-2: Role of Val135 in Transfer of Lipopolysaccharide from CD14 to MD-2. J. Immunol. 2016, 196, 2309-18.

Ciaramelli C, Calabrese V, Sestito SE, Pérez-Regidor L, Klett J, Oblak A, Jerala R, Piazza M, Martín-Santamaría S,* Peri F.* [2016]. Glycolipid-based TLR4 modulators and fluorescent probes: rational design, synthesis and biological properties. Chem. Biol. & Drug Des. 2016, 88, 217-29.

Ghirardello M, de Las Rivas M, Lacetera A, Delso I, Lira-Navarrete E, Tejero T, Martín-Santamaría S,* Hurtado-Guerrero R,* Merino P.* [2016]. Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates. Chem. A. Eur. J. 22, 7215-24.

Pérez-Regidor L, Zarioh M, Ortega L, Martín-Santamaría S.* [2016]. Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators. Int. J. Mol. Sci. 2016, 17(9). pii: E1508.

Billod JM, Lacetera A, Guzmán-Caldentey J, Martín-Santamaría S.* [2016]. Computational Approaches to Toll-Like Receptor 4 Modulation. Molecules, 2016, 21(8). pii: E994.

Molinaro A,* Holst O, Di Lorenzo F, Callaghan M, Nurisso A, D´Errico G, Zamyatina A, Peri F, Berisio R, Jerala R, Jiménez-Barbero J, Silipo A, Martín-Santamaría S.* [2015]. Chemistry of lipid A: at the heart of innate immunity. Chem. A Eur. J. 21, 500-19.

**Ciaramelli C, Calabrese V, Sestito SE, Pérez-Regidor L, Klett J, Oblak A, Jerala R, Piazza M, Martín-Santamaría S,* Peri F.* [2016].** Glycolipid-based TLR4 modulators and fluorescent probes: rational design, synthesis and biological properties. Chem. Biol. & Drug Des. 2016, 88, 217-29.

**Ghirardello M, de Las Rivas M, Lacetera A, Delso I, Lira-Navarrete E, Tejero T, Martín-Santamaría S,* Hurtado-Guerrero R,* Merino P.* [2016].** Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less-Polar Conjugates. Chem. A. Eur. J. 22, 7215-24.

**Pérez-Regidor L, Zarioh M, Ortega L, Martín-Santamaría S.* [2016].** Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators. Int. J. Mol. Sci. 2016, 17(9). pii: E1508.

**Billod JM, Lacetera A, Guzmán-Caldentey J, Martín-Santamaría S.* [2016].** Computational Approaches to Toll-Like Receptor 4 Modulation. Molecules, 2016, 21(8). pii: E994.

**Molinaro A,* Holst O, Di Lorenzo F, Callaghan M, Nurisso A, D´Errico G, Zamyatina A, Peri F, Berisio R, Jerala R, Jiménez-Barbero J, Silipo A, Martín-Santamaría S.* [2015].** Chemistry of lipid A: at the heart of innate immunity. Chem. A Eur. J. 21, 500-19.