Publications NMR


1. Multinuclear NMR in Polypeptide Liquid Crystals: Three Fertile Decades of Methodological Developments and Analytical Challenges. Lesot, P., Aroulanda, C., Berdagué, P., Meddour, A., J., Merlet, D., Farjon, J., Giraud, N., & Lafon, O. Progress in Nuclear Magnetic Resonance Spectroscopy, 116, 85-154 (2019)

2. Endometriosis Phenotypes Are Associated With Specific Serum Metabolic Profiles Determined By Proton-Nuclear Magnetic Resonance. Maignien, C., Santulli, P., Kateb, F., Caradeuc, C., Marcellin, L., Pocate-Cheriet, K., Bourdon, M., Chouzenoux, S., Batteux, F., Bertho, G. & Chapron, C., Reproductive BioMedicine Online, in Press (2020

3. THE Follicular fluid metabolome DIFFERS according to THE endometriosis phenotype. Pocate-Cheriet, K., Santulli, P., Kateb, F., Bourdon, M., Maignien, C., Batteux, F., Chouzenoux, S., Patrat, C., Wolf, J.P., Bertho, G. & Chapron, C., Reproductive BioMedicine Online, in Press (2020)

4. MnI Complex Redox Potential Tunability by Remote Lewis Acid Interaction.
Srinivasan, A. Campos, J., Giraud, N., Robert M. and Rivada-Wheelaghan O.* Dalton Trans., Advance Article (2020


1. Monitoring Conformational Changes in an Enzyme Conversion Inhibitor Using Pure Shift Exchange NMR Spectroscopy. Aloui, G., Bouabdallah, S., Baltaze, J.P., Herbert Pucheta, J.E., Touil, S., Farjon, J. & Giraud, N.* ChemPhysChem, 20, 1738-1746 (2019)

2. A biomimetic strategy for the selective recognition of organophosphates in 100% water: synergies of electrostatic interactions, cavity embedment and metal coordination. Collin, S., Giraud, N., Dumont, E., & Reinaud, O.* Organic Chemistry Frontiers, 6, 1627-1636 (2019)


1. Combining pure shift and J‐edited spectroscopies: A strategy for extracting chemical shifts and scalar couplings from highly crowded proton spectra of oligomeric saccharides. Pitoux, D., Hu, Z., Plainchont, B., Merlet, D., Farjon, J., Bonnaffé, D. & Giraud, N.* Magnetic Resonance in Chemistry, 56, 954-962 (2018)

2. Highly Accurate Quantitative Analysis Of Enantiomeric Mixtures From Spatially Frequency Encoded 1H NMR Spectra. Plainchont, B., Pitoux, D., Cyrille, M. & Giraud, N.* Analytical Chemistry, 90, 1595-1600 (2018)

3. 1H NMR analyses of enantiomeric mixtures using chiral liquid crystals (invited paper). Farjon, J. & Giraud, N.* Current Opinion in Colloid and Interface Science, 33, 1-8 (2018)

4. Bacterial Transferase MraY, a Source of Inspiration towards New Antibiotics, Mickaël J. Fer, Laurent Le Corre, Nicolas Pietrancosta, Nathalie Evrard-Todeschi, Samir Olatunji, Ahmed Bouhss, Sandrine Calvet-Vitale*,  Christine Gravier-Pelletier*. Current Medicinal Chemistry, 2018, 25 , Issue 42 , 2018

Till 2017


M Sarkis, MA Miteva, M Chiara Dasso Lang, M Jaouen, M-A Sari, M-O Galcéra, M Ethève-Quelquejeu, C Garbay, G Bertho*, E Braud* Insights into the interaction of high potency inhibitor IRC-083864 with phosphatase CDC25 : Binding model of CDC25 inhibitor IRC-083864 Proteins, 2017, Jan 5 doi: 101002/prot25236

M Melikian, B Eluard, G Bertho, V Baud, N Evrard-Todeschi Model of the Interaction between the NF-κB Inhibitory protein p100 and the E3 ubiquitin ligase β-TrCP based on NMR and Docking Experiments J Chem Inf Model, 2017 Jan 13 doi: 101021/acsjcim5b00409

Yurenko YP, Bazzi S, Marek R, Kozelka J Anion-π Interactions in Flavoproteins Involve a Substantial Charge-Transfer Component Chemistry 2017, 23 3246-3250

Kozelka J Lone pair-π interactions in biological systems: occurrence, function, and physical origin, Eur Biophys J 2017 May 2 doi: 101007/s00249-017-1210-1

R Balzan, L Fernandes, L Pidial, A Comment, B Tavitian, PR Vasos Pyruvate cellular uptake and enzymatic conversion probed by dissolution DNP‐NMR: the impact of overexpressed membrane transporters Magn Reson Chem, 2017, 55:579-583



R Balzan, L Fernandes, A Comment, L Pidial, B Tavitian, PR Vasos Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR JoVE, 2016, e53548-e53548 

M Luck, G Bertho, M Bateson, A Karras, A Yartseva, E Thervet, C Damon, N Pallet* Rule-Mining for the Early Prediction of Chronic Kidney Disease Based on Metabolomics and Multi-Source Data PLoS One 2016 Nov 18;11(11):e0166905 

J-W Chiao, M Melikian, L Han, A Tsao, S K Mencher, J Fallon, G Bertho* & L G Wang* Interaction of a small molecule and STAT3-SH2 domain to block Y705 phosphorylation and inhibit lupus nephritis Biochem Pharmacol, 2016, 99, 123-131 

Novotný J, Bazzi S, Marek R, Kozelka J Lone-pair-π interactions: analysis of the physical origin and biological implications Phys Chem Chem Phys 2016 Jul 28;18(28):19472-81



I Anosova, S Melnik, K Tripsianes, F Kateb, I Grummt, M Sattler A novel RNA binding surface of the TAM domain of TIP5/BAZ2A mediates epigenetic regulation of rRNA genes Nucleic Acids Res 2015, 43, 5208-5220 

Badri Z, Foroutan-Nejad C, Kozelka J, Marek R On the non-classical contribution in lone-pair-π interaction: IQA perspective Phys Chem Chem Phys 2015 Oct 21;17(39):26183-9 

M Luck*, A Yartseva, G Bertho, E Thervet, P Beaune, N Pallet, C Damon Metabolic profiling of 1H NMR spectra in Chronic Kidney Disease with local predictive modeling Proc Int Conf Mach Learn Appl, 2015, 176-181 

L Ducassou, F André, B Ramassamy, Y Xu-Li, M-A Loriot, P Beaune, G Bertho, M Lombard, D Mansuy, J-L Boucher Expression in Yeast and Discovery of New Substrates of Human Orphan Cytochrome P450 2U1: Interpretation of their Hydroxylation Regioselectivity from Docking Studies on a Protein 3D Model Biochim Biophys Acta 2015 ; 1850(7), 1426-37



N Pallet, E Thervet, P Beaune, A Karras, G Bertho* The urinary metabolome of chronic kidney disease Kidney Int, 2014, 85, 1239–1240

M Carichon, N Pallet, C Schmitt, T Lefebvre, L Gouya, N Talbi, J-C Deybach, P Beaune, P Vasos, H Puy, G Bertho* The urinary metabolic fingerprint of Acute Intermittent Porphyria analyzed by 1H-NMR spectroscopy Anal Chem, 2014, 86, 2166−2174 

S Téletchéa, V Stresing, S Hervouet, M Baud’huin, M-F Heymann, G Bertho, C Charrier, K Ando, D Heymann Novel RANK antagonists for the treatment of bone resorptive disease: Theoretical predictions and experimental validation J Bone Miner Res 2014, 29, 1466-1477 

A Sadet, L Fernandes, F Kateb, R Balzan, PR Vasos Long-lived coherences: Improved dispersion in the frequency domain using continuous-wave and reduced-power windowed sustaining irradiation J Chem Phys 2014, 141 (5), 054203



F Kateb, H Perrin, K Tripsianes, P Zou, R Spadaccini, M Bottomley, TM Franzmann, J Buchner,S Ansieau, M Sattler Structural and Functional Analysis of the DEAF-1 and BS69 MYND Domains PLoS One 2013, 8: e54715 

L Fernandes, C Guerniou, I Marín‐Montesinos, M Pons, F Kateb, PR Vasos Long‐lived states in an intrinsically disordered protein domain Magn Reson Chem 2013, 51 (11), 729-733 

C Decroos, V Balland, J-L Boucher, G Bertho, Y Xu, D Mansuy Towards Stable Electron Paramagnetic Resonance Oximetry Probes Synthesis, Characterization and Metabolic Evaluation of New Ester Derivatives of a Tris-(para-carboxyltetrathiaaryl)methyl (TAM) RadicalChem Res Toxicol, 2013, 26, 1561–1569 

P Dansette, D Levent, A Hessani, G Bertho, D Mansuy Thiolactone Sulfoxides as New Reactive Metabolites Acting as Bis-Electrophiles: Implication in Clopidogrel and Prasugrel Bioactivation Chem Res Toxicol, 2013, 26, :794-802 

C Charrier, G Bertho, O Petigny, P Moneton, R Azerad A new derivative detected in accelerated ageing of artesunate-amodiaquine fixed dose combination tablets J Pharm Biomed Anal 2013, 81-82:20-26 

M Hamel, M Lecinq, M Gulea, J Kozelka Ortho-(methylsulfanyl) phenylphosphonates and derivatives: Synthesis and applications as mono-or bidentate ligands for the preparation of platinum complexes J Org Chem, 2013, Vol 745–746, 206–213 

Bergès J, Fourré I, Pilmé J, Kozelka J Quantum chemical topology study of the water-platinum(II) interaction Inorg Chem 2013 Feb 4;52(3):1217-27



T Suchánková, K Kubíček, J Kašpárková, V Brabec, J Kozelka Platinum–DNA interstrand crosslinks: Molecular determinants of bending and unwinding of the double helix J Inorg Biochem 2012 Mar;108:69-79

Monnet J, Kozelka J Cisplatin GG-crosslinks within single-stranded DNA: origin of the preference for left-handed helicity J Inorg Biochem 2012 Oct;115:106-12 

A Mantsyzov, G Bouvier, N Evrard-Todeschi, G Bertho* Contact-based ligand-clustering approach for the identification of active compounds in virtual screening Adv Appl Bioinform Chem, 2012, doi:102147/AABCS30881 

Fougeray, I Mami, G Bertho, C Legendre, P Beaune, E Thervet, N Pallet Tryptophan depletion and the kinase GCN2 mediate interferon γ-induced autophagy J Immunol, 2012, 189, 2954-2964 

P Rada, A I Rojo, N Evrard-Todeschi, N G Innamorato, A Cotte, T Jaworski, J C Tobón-Velasco, H Devijver, M Flor García-Mayoral, F Van Leuven, J D Hayes, G Bertho*, A Cuadrado* Structural and functional characterization of Nrf2 degradation by the GSK-3/β-TrCP axis Mol Cell Biol, 2012, 32, 3486-3499 

P Dansette, J Rosi, J Debernardi, G Bertho, D Mansuy Metabolic Activation of Prasugrel : Nature of the two Competitive Pathways Resulting in the Opening of its Thiophene RingChem Res Toxicol, 2012, 25, 1058–1065 

C Chopard, T Prangé, G Bertho Naphthalene-dioxygenase catalysed cis-dihydroxylation of bicyclic azaarenes RSC Adv, 2012, 2, 605-615 

PM Dansette, J Rosi, G Bertho, D Mansuy Cytochromes P450 Catalyze Both Steps of the Major Pathway of Clopidogrel Bioactivation Whereas Paraoxonase Catalyzes the Formation of a Minor Thiol Metabolite Isomer Chem Res Toxicol, 2012, 25, 348-356



Kozelka, J* Evaluation of dissociation constants from competition binding experiments based on the relative binding ratio Anal Biochem, 2011,409, 66‐73

Kumpun, S ; Maria, A ; Crouzet, S ; Evrard‐Todeschi, N ; Girault, JP ; Lafont, R* Ecdysteroids from Chenopodium quinoa Willd, an ancient Andean crop of high nutritional value Food Chem, 2011, 125, 1226‐123

Kumpun, S ; Girault, JP ; Dinan, L ; Blais, C ; Maria, A ; Dauphin‐Villemant, C ; Yingyongnarongkul, B ; Suksamrarn, A ; Lafont, R* The metabolism of 20‐hydroxyecdysone in mice: relevance to pharmacological effects and gene switch applications of ecdysteroids. J Steroid Biochem Mol Biol, 2011, 126, 1‐9

Pons, J ; Tanchou, V ; Girault, JP ; Bertho, G ; Evrard‐Todeschi, N* NMR applications for identifying β‐TrCP protein‐ligand interactions Mini Rev Med Chem, 2011, 11, 283‐297

Sarkar, R ; Ahuja, P *; Vasos, PR ; Bornet, A ; Wagnieres, O ; Bodenhausen, G Long‐lived coherences for line‐narrowing in high‐field NMR Progr Nucl Magn Res Spectrosc, 2011, 59, 83‐9

Segawa, TF *; Bornet, A ; Salvi, N ; Mieville, P ; Vitzthum, V ; Carnevale, D ; Jannin, S ; Caporini, MA ; Ulzega, S ; Vasos, PR ; Rey, M ; Bodenhausen, G* Extending Timescales and Narrowing Linewidths in NMR Chimia, 2011, 65, 652‐655

Bornet, A ; Ahuja, P ; Sarkar, R ; Fernandes, L ; Hadji, S ; Lee, SY ; Haririnia, A ; Fushman, D ; Bodenhausen, G ; Vasos, PR* Long‐lived states to monitor protein unfolding by proton NMR Chem. Phys. Chem., 2011, 12, 2729‐2734



Rizzato, S ; Bergès, J ; Mason, SA ; Albinati, A ; Kozelka, J* Dispersion‐driven hydrogen bonding: predicted hydrogen bond between water and platinum(II) identified by neutron diffraction Angew Chem Int Ed, 2010,49, 7440‐7443

Ahuja, P ; Sarkar, R ; Jannin, S ; Vasos, PR *; Bodenhausen, G  Proton hyperpolarisation preserved in long‐lived states  Chem Commun, 2010, 46, 8192‐8194

Mamadalieva, NZ ; Janibekov, AA ; Girault, JP ; Lafont, R*  Two minor phytoecdysteroids of the plant Silene viridiflora.  Nat Prod Commun, 2010, 5, 1579‐1582

Bouvier, G ; Evrard‐Todeschi, N ; Girault, JP ; Bertho, G* Automatic clustering of docking poses in virtual screening process using self‐organising map Bioinformatics, 2010, 26, 53‐60



Kozelka, J*  Molecular origin of the sequence‐dependent kinetics of reactions between cisplatin derivatives and  DNA  Inorg Chim Acta, 2009,362, 651–668

Téletchéa, S ; Skauge, T ; Sletten, E ; Kozelka, J* Cisplatin Adducts on a GGG Sequence within a DNA Duplex Studied by NMR Spectroscopy and Molecular Dynamics Simulations Chem. Eur. J., 2009,15, 12320 – 12337 

Crouzet, S ; Maria, A ; Dinan, L ; Lafont, R ; Girault, JP* Ecdysteroids from Cyanotis longifolia Benth. (Commelinaceae). Arch Insect Biochem Physiol, 2009, 72, 194‐209

Zibareva, L ; Yeriomina, VI ; Munkhjargal, N ; Girault, JP ; Dinan, L ; Lafont, R. * The phytoecdysteroid profiles of 7 species of Silene (Caryophyllaceae). Arch Insect Biochem Physiol, 2009, 72, 234‐248



Ho, R ; Girault, JP ; Cousteau, PY ; Bianchini, JP ; Raharivelomanana, P ; Lafont, R* Isolation of a new class of ecdysteroid conjugates (glucosyl‐ferulates) using a combination of liquid chromatographic methods. J Chromatogr Sci, 2008, 46, 102‐110

Bertho, G *;. Bouvier, G ; Hui Bon Hoa, G ; Girault, JP* The key‐role of tyrosine 155 in the mechanism of prion transconformation as highlighted by a study of sheep mutant peptides. Peptides, 2008, 29, 1073‐1084

Pons, J ; Evrard‐Todeschi, N ; Bertho, G ; Gharbi‐Benarous, J ; Tanchou, V ; Benarous, R ; Girault, JP* Transfer‐NMR and Docking Studies Identify the Binding of the Peptide Derived from Activating Transcription Factor 4 to Protein Ubiquitin Ligase beta‐TrCP. Competition STD‐NMR with beta‐Catenin Biochemistry, 2008, 47, 14‐29 (Hot article)

Evrard‐Todeschi, N ; Pons, J ; Gharbi‐Benarous, J ; Bertho, G ; Benarous, R ; Girault, JP* Structure of the Complex between Phosphorylated Substrates and the beta‐TrCP Ubiquitine Ligase Receptor: A combined NMR, Molecular Modelling and Docking Approach J Chem Inf Model, 2008, 48, 2350‐2361



Pons, J ; Evrard‐Todeschi, N ; Bertho, G ; Gharbi‐Benarous, J ; Sonois, V ; Benarous, R ; Girault, JP* Structural studies on 24P‐IkBa peptide derived from a human IkB‐a protein‐related with the inhibition of the transcription factor nuclear NFkB activity Biochemistry, 2007, 46, 2958‐2972

Pons, J ; Evrard‐Todeschi, N ; Bertho, G ; Gharbi‐Benarous, J ; Benarous, R ; Girault, JP* Phosphorylation‐Dependent Structure of ATF4 Peptides derived from a Human ATF4 Protein, a Member of the Family of Transcription Factors Peptides, 2007, 28, 2253‐2267

Snogan, E ; Vahirua‐Lechat, I ; Ho, R ; Bertho, G ; Girault, JP ; Ortiga, S ; Maria, A ; Lafont R* Ecdysteroids from the Medicinal Fern Microsorum scolopendria (Burm. f.) Phytochem Anal., 2007, 18, 441‐450

Aitken, DJ ; Albinati, A ; Gutier, A ; Husson, H‐P ; Morgant, G ; Nguyen‐Huy, D ; Kozelka, J *; Lemoine, P ; Ongeri, S ; Rizzato, S ; Viossat, B Platinum(II) and Palladium(II) Complexes with N‐Aminoguanidine Eur J Inorg Chem, 2007, 3327 ‐ 3334 

Hamel, M ; Rizzato, S ; Lecinq, M ; Sene, A ; Vazeux, M ; Gulea, M ; Albinati, A ; Kozelka, J* Study of Intramolecular Competition between Carboxylate and Phosphonate for PtII with the Aid of a Novel Tridentate Carboxylato‐Thioether‐Phosphonato Ligand Chem. Eur. J., 2007,13, 5441‐5449