Sonsoles Martin Santamaría
Biography
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Computational Chemical Biology, Drug Design, Molecular Modelling, Computational Chemistry. Toll-like receptors modulation, Molecular Recognition and Immunity. Research Scientist at CSIC since May 2023 (Staff Scientist since 2014). Previously Associate Professor at Universidad CEU San Pablo (2008-2014), Ramon y Cajal Research Fellow (2004-2008), and Postdoctoral Researcher at Universidad de Alcalá (2000-2003) and Imperial College London (1998-2000). (Description curated from publicly available data.) |
Profile
| Institution | CIB |
| Position | Research Scientist |
| Home page | https://www.linkedin.com/in/sonsoles-martin-santamaria-56874229/ |
| Contact email | smsantamaria@cib.csic.es |
| ORCID | 0000-0002-7679-0155 |
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| BCB Committee | Not a member |
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Research
Research topics
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Publications 87 entries
- Synthesis of Polyhydroxylated Pyrrolidinyl Analogs of Sugar Nucleotides. Experimental and Computational Studies on Their Interactions With GalNAC‐T's Article · 13 Apr 2026
- Targeting toll-like receptors in the immunotherapy era: the chemistry behind TLR modulators Article · 2026
- Carta del Presidente y de la Secretaria General Article · 23 Dec 2025
- Exploring SARS-CoV-2 Spike RBD Pockets as Targets for Generic Drugs: A Combined Computational, Biophysical, and Biological Approach Article · 25 Aug 2025
- Exploring Inhibition of Bacterial Conjugation Coupling Protein TrwB: Novel Ligands to Fight Antimicrobial Resistance Spread Article · 1 Aug 2025
View all (82 more)
- Integrated NMR-crystallography-computational approach for molecular recognition studies of human Gαi3 protein by a small molecule inhibitor Article · Feb 2025
- Plant cell wall-mediated disease resistance: Current understanding and future perspectives Article · May 2024
- Deciphering the Chemical Language of the Immunomodulatory Properties of Veillonella parvula Lipopolysaccharide Article · 8 Mar 2024
- Molecular Dynamic Simulations of Aqueous Micellar Organometallic Catalysis: Methane Functionalization as a Case Study Article · 11 Jan 2024
- New Glucosamine-Based TLR4 Agonists: Design, Synthesis, Mechanism of Action, and In Vivo Activity as Vaccine Adjuvants Article · 2 Feb 2023
- Modeling of Transmembrane Domain and Full-Length TLRs in Membrane Models Book / chapter · 2023
- Lipid-A-dependent and cholesterol-dependent dynamics properties of liposomes from gram-negative bacteria in ESKAPE Article · 14 Nov 2022
- Small Molecules as Toll-like Receptor 4 Modulators Drug and In-House Computational Repurposing Article · 19 Sep 2022
- 6‐Shogaol (enexasogoal) treatment improves experimental knee osteoarthritis exerting a pleiotropic effect over immune innate signalling responses in chondrocytes Article · 9 Aug 2022
- Full‐Atom Model of the Agonist LPS‐Bound Toll‐like Receptor 4 Dimer in a Membrane Environment Article · 12 Oct 2021
- 6-shogaol treatment improves experimental knee OA exerting a pleiotropic effect over immune innate signaling response in chondrocytes Preprint · 20 Aug 2021
- Synthetic Glycolipids as Molecular Vaccine Adjuvants: Mechanism of Action in Human Cells and In Vivo Activity Article · 12 Aug 2021
- Molecular Insight into the Regulation of Vimentin by Cysteine Modifications and Zinc Binding Article · 28 Jun 2021
- Molecular bases for the association of FHR-1 with atypical hemolytic uremic syndrome and other diseases Article · 24 Jun 2021
- Understanding the Antibacterial Resistance: Computational Explorations in Bacterial Membranes Article · 26 Feb 2021
- Type IV Coupling Proteins as Potential Targets to Control the Dissemination of Antibiotic Resistance Article · 12 Aug 2020
- Pairing Bacteroides vulgatus LPS Structure with Its Immunomodulatory Effects on Human Cellular Models Article · 30 Jul 2020
- Unveiling Molecular Recognition of Sialoglycans by Human Siglec-10 Article · Jun 2020
- New Therapeutic Strategies for Osteoarthritis by Targeting Sialic Acid Receptors Article · 21 Apr 2020
- Enhancing Potency and Selectivity of a DC‐SIGN Glycomimetic Ligand by Fragment‐Based Design: Structural Basis Article · 18 Oct 2019
- Characterisation of the Dynamic Interactions between Complex N ‐Glycans and Human CD22 Article · 17 Oct 2019
- Minimizing the Entropy Penalty for Ligand Binding: Lessons from the Molecular Recognition of the Histo Blood‐Group Antigens by Human Galectin‐3 Article · 17 Apr 2019
- Novel carboxylate-based glycolipids: TLR4 antagonism, MD-2 binding and self-assembly properties Article · 29 Jan 2019
- Antagonistic Pleiotropy in the Bifunctional Surface Protein FadL (OmpP1) during Adaptation of Haemophilus influenzae to Chronic Lung Infection Associated with Chronic Obstructive Pulmonary Disease Article · 7 Nov 2018
- Insights into the key determinants of membrane protein topology enable the identification of new monotopic folds Article · 31 Aug 2018
- Bradyrhizobium Lipid A: Immunological Properties and Molecular Basis of Its Binding to the Myeloid Differentiation Protein-2/Toll-Like Receptor 4 Complex Article · 14 Aug 2018
- Structure–Activity Relationship in Monosaccharide-Based Toll-Like Receptor 4 (TLR4) Antagonists Article · 1 Mar 2018
- Amphiphilic Guanidinocalixarenes Inhibit Lipopolysaccharide (LPS)- and Lectin-Stimulated Toll-like Receptor 4 (TLR4) Signaling Article · 15 May 2017
- Antibiotic Capture by Bacterial Lipocalins Uncovers an Extracellular Mechanism of Intrinsic Antibiotic Resistance Article · 3 May 2017
- Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators Article · 9 Sep 2016
- Computational Approaches to Toll-Like Receptor 4 Modulation Article · 30 Jul 2016
- Glycomimetics Targeting Glycosyltransferases: Synthetic, Computational and Structural Studies of Less‐Polar Conjugates Article · 13 Apr 2016
- Glycolipid‐based TLR 4 Modulators and Fluorescent Probes: Rational Design, Synthesis, and Biological Properties Article · 11 Mar 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 Article · 1 Mar 2016
- Activation of Human Toll-like Receptor 4 (TLR4)·Myeloid Differentiation Factor 2 (MD-2) by Hypoacylated Lipopolysaccharide from a Clinical Isolate of Burkholderia cenocepacia Article · Aug 2015
- Conformational Plasticity in Glycomimetics: Fluorocarbamethyl‐ L ‐idopyranosides Mimic the Intrinsic Dynamic Behaviour of Natural Idose Rings Article · 10 Jun 2015
- Chemistry of Lipid A: At the Heart of Innate Immunity Article · 29 Oct 2014
- Serine versus Threonine Glycosylation with α‐ O ‐GalNAc: Unexpected Selectivity in Their Molecular Recognition with Lectins Article · 8 Aug 2014
- gem ‐Difluorocarbadisaccharides: Restoring the exo ‐Anomeric Effect Article · 15 Jul 2014
- Modulation of CD14 and TLR4⋅MD‐2 Activities by a Synthetic Lipid A Mimetic Article · 12 Dec 2013
- Interactions of Bacterial Cell Division Protein FtsZ with C8-Substituted Guanine Nucleotide Inhibitors. A Combined NMR, Biochemical and Molecular Modeling Perspective Article · 24 Oct 2013
- Conformational Selection in Glycomimetics: Human Galectin‐1 Only Recognizes syn ‐ Ψ ‐Type Conformations of β‐1,3‐Linked Lactose and Its C ‐Glycosyl Derivative Article · 17 Sep 2013
- New clicked full agonists of the estrogen receptor β Article · 2013
- MMP-2 Selectivity in Hydroxamate-Type Inhibitors Article · 1 Mar 2012
- Potential anti-inflammatory, anti-adhesive, anti/estrogenic, and angiotensin-converting enzyme inhibitory activities of anthocyanins and their gut metabolites Article · 5 Jan 2012
- Towards β-selectivity in functional estrogen receptor antagonists Article · 2012
- Structural studies on the interaction of saccharides and glycomimetics with galectin-1: A 3D perspective using a combined molecular modeling and NMR approach Article · 16 Dec 2011
- Structure of micelle‐bound adrenomedullin: A first step toward the analysis of its interactions with receptors and small molecules Article · 9 Aug 2011
- Multisite-directed inhibitors of protein kinase CK2: new challenges Article · 13 Jul 2011
- Structural aspects of binding of α-linked digalactosides to human galectin-1 Article · 28 Jun 2011
- Engineering O ‐Glycosylation Points in Non‐extended Peptides: Implications for the Molecular Recognition of Short Tumor‐Associated Glycopeptides Article · 8 Feb 2011
- Symmetric dithiodigalactoside: strategic combination of binding studies and detection of selectivity between a plant toxin and human lectins Article · 2011
- Rational design of a Tn antigen mimic Article · 2011
- Potent “Clicked” MMP2 Inhibitors: Synthesis, Molecular Modeling and Biological Exploration Article · 2011
- Mimicking Chitin: Chemical Synthesis, Conformational Analysis, and Molecular Recognition of the β(1→3) N ‐Acetylchitopentaose Analogue Article · Apr 2010
- Assessing Carbohydrate–Carbohydrate Interactions by NMR Spectroscopy: The Trisaccharide Epitope from the Marine Sponge Microciona prolifera Article · 6 Feb 2009
- Small‐Molecule Negative Modulators of Adrenomedullin: Design, Synthesis, and 3D‐QSAR Study Article · 5 Sep 2008
- SPR label-free ranking of small molecule negative modulators of adrenomedullin Article · Jul 2008
- Selective Human Adenosine A 3 Antagonists based on Pyrido[2,1‐ f ]purine‐2,4‐diones: Novel Features of hA 3 Antagonist Binding Article · 3 Jan 2008
- New scaffolds for the design of selective estrogen receptor modulators Article · 2008
- Adrenomedullin: a new and promising target for drug discovery Article · 21 Mar 2006
- Adrenomedullin: a new target for the design of small molecule modulators with promising pharmacological activities Article · Aug 2005
- Synthesis, Biological Evaluation, and Three-Dimensional Quantitative Structure−Activity Relationship Study of Small-Molecule Positive Modulators of Adrenomedullin Article · 24 May 2005
- ET-18-OCH3 (Edelfosine): A Selective Antitumour Lipid Targeting Apoptosis Through Intracellular Activation of Fas / CD95 Death Receptor Article · 1 Dec 2004
- Structural Basis for the Binding of Didemnins to Human Elongation Factor eEF1A and Rationale for the Potent Antitumor Activity of These Marine Natural Products Article · 22 Jul 2004
- Modulation of Binding Strength in Several Classes of Active Site Inhibitors of Acetylcholinesterase Studied by Comparative Binding Energy Analysis Article · 16 Jul 2004
- Role of Histidine-85 in the Catalytic Mechanism of Thymidine Phosphorylase As Assessed by Targeted Molecular Dynamics Simulations and Quantum Mechanical Calculations Article · 20 Dec 2003
- Development of a New Family of Conformationally Restricted Peptides as Potent Nucleators of β-Turns. Design, Synthesis, Structure, and Biological Evaluation of a β-Lactam Peptide Analogue of Melanostatin Article · 1 Dec 2003
- Guanidinium Receptors as Enantioselective Amino Acid Membrane Carriers Article · 17 Jun 2003
- Diastereoselective Reactions in Glycine Templates Containing an ent -Ardeemin Fragment Article · 8 Mar 2002
- Twist localisation in single, double and triple twisted Möbius cyclacenes† Article · 2000
- Möbius aromatics arising from a CCC ring component Article · 2000
- Möbius and Hückel molecular orbitals arising from CCC components in annulene rings † Article · 2000
- Hückel and Möbius aromaticity and trimerous transition state behaviour in the pericyclic reactions of [10], [14], [16] and [18]annulenes † Article · 2000
- Fluoridation of heteroaromatic iodonium salts—experimental evidence supporting theoretical prediction of the selectivity of the process Article · 2000
- An ab initio and MNDO-d SCF–MO computational study of the extrusion reactions of R2I–F iodine(III) via dimeric, trimeric and tetrameric transition states † Article · 2000
- Synthesis and Stereochemistry of 11,11a-Dihydro Derivatives of (4 S )-2,4-Dimethyl-2,4-dihydro-1 H - pyrazino[2,1- b ]quinazoline-3,6-diones. A New Transannular Rearrangement Proposal Article · 21 Aug 1999
- (4S)-2,4-Dimethyl-2,4-dihydro-3,6-dioxo-(1H)-pyrazino[2,1-b]quinazolyl tosylate as an electrophilic glycine template Article · Feb 1999
- The preferred conformation of α-fluoroamides Article · 1999
- An ab initio and MNDO-d SCF-MO computational study of stereoelectronic control in extrusion reactions of R2I–F iodine(III) intermediates† Article · 1999
- Regio- and diastereoselective dialkylation of (4S)-2,4-dimethyl-2,4-dihydro-1H-pirazino[2,1-b]quinazoline-3,6-dione Article · Dec 1997
- Regio- and Diastereoselective Alkylation of 2-Substituted 2,4-Dihydro-1 H - pyrazino[2,1- b ]quinazoline-3,6-diones Article · 1 Sep 1997