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1

Cytochrome P450 Monooxygenase-Catalyzed Ring Opening of the Bicyclic Amine, Nortropine: An Experimental and DFT Computational Study

Dr. Renata A. Kwiecień, Dr. Katarzyna Kosieradzka, Prof. Jean-Yves Le Questel, Prof. Jacques Lebreton, Dr. Anaïs Fournial, Dr. Emmanuel Gentil, Dr. Marcel Delaforge, Prof. Piotr Paneth, Dr. Richard J.

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 706 KB

english, 2012

2

New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides

Jean-Yves Le Questel, Jérôme Graton, José P. Cerón-Carrasco, Denis Jacquemin, Aurélien Planchat, Steeve H. Thany

Journal:

Bioorganic & Medicinal Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.12 MB

english, 2011

3

Hydrogen-Bond Accepting Strength of Protonated Nicotine

Arnaud, Virginie, Berthelot, Michel, Le Questel, Jean-Yves

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 97 KB

english, 2005

4

Super-basic nitriles

Berthelot, Michel, Helbert, Maryvonne, Laurence, Christian, Le Questel, Jean-Yves, Anvia, Frederick, Taft, Robert W.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1993

Langue:

english

Fichier:

PDF, 284 KB

english, 1993

5

Influence of Alcohol β-Fluorination on Hydrogen-Bond Acidity of Conformationally Flexible Substrates

Graton, Jerome, Compain, Guillaume, Besseau, François, Bogdan, Elena, Watts, Joe, Mtashobya, Lewis, Wang, Zhong, Weymouth-Wilson, Alex, Galland, Nicolas, Le Questel, Jean-Yves, Linclau, Bruno

Journal:

Chemistry - A European Journal

Année:

2016

Langue:

english

Fichier:

PDF, 1.88 MB

english, 2016

6

Permethrin enhances the agonist activity of dinotefuran on insect cholinergic synaptic transmission and isolated neurons

Cartereau, Alison, Houchat, Jean-Noël, Mannai, Safa, Varloud, Marie, Karembé, Hamadi, Graton, Jérôme, Le Questel, Jean-Yves, Thany, Steeve H.

Journal:

NeuroToxicology

Année:

2018

Langue:

english

Fichier:

PDF, 926 KB

english, 2018

7

Reducing the lipophilicity of perfluoroalkyl groups by CF2–F/CF2-Me or CF3/CH3 exchange

Jeffries, Benjamin, Wang, Zhong, Graton, Jerome, Holland, Simon David, Brind, Thomasin, Greenwood, Ryan David Robert, Le Questel, Jean-Yves, Scott, James S., Chiarparin, Elisabetta, Linclau, Bruno

Journal:

Journal of Medicinal Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2018

8

Di- and heptavalent nicotinic analogues to interfere with α7 nicotinic acetylcholine receptors

Brissonnet, Yoan, Araoz, Romulo, Sousa, Rui, Percevault, Lucie, Brument, Sami, Deniaud, David, Servent, Denis, Questel, Jean-Yves Le, Lebreton, Jacques, Gouin, Sébastien G.

Journal:

Bioorganic & Medicinal Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2019

9

Hydrogen-bond acceptor properties of nitriles: a combined crystallographic and ab initio theoretical investigation

Jean-Yves Le Questel, Michel Berthelot, Christian Laurence

Journal:

Journal of Physical Organic Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 135 KB

english, 2000

10

Synthesis of Oligothiophene-Bridged Bisporphyrins and Study of the Linkage Dependence of the Electronic Coupling

Fabrice Odobel, S. Suresh, Errol Blart, Yohann Nicolas, Jean-Paul Quintard, Pascal Janvier, Jean-Yves Le Questel, Bertrand Illien, David Rondeau, Pascal Richomme, Tilmann Häupl, Staffan Wallin, Leif H

Journal:

Chemistry - A European Journal

Année:

2002

Langue:

english

Fichier:

PDF, 586 KB

english, 2002

11

Hydrogen-Bond Interactions of Nicotine and Acetylcholine Salts: A Combined Crystallographic, Spectroscopic, Thermodynamic and Theoretical Study

Virginie Arnaud, Michel Berthelot, Michel Evain, Jérôme Graton, Jean-Yves Le Questel

Journal:

Chemistry - A European Journal

Année:

2007

Langue:

english

Fichier:

PDF, 240 KB

english, 2007

12

Structural Features and Hydrogen-Bond Properties of Galanthamine and Codeine: An Experimental and Theoretical Study

Alexandre P. Atkinson, Dr. Evelyne Baguet, Dr. Nicolas Galland, Prof. Dr. Jean-Yves Le Questel, Aurélien Planchat, Dr. Jérôme Graton

Journal:

Chemistry - A European Journal

Année:

2011

Langue:

english

Fichier:

PDF, 793 KB

english, 2011

13

ChemInform Abstract: The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Christian Laurence, Ken A. Brameld, Jerome Graton, Jean-Yves Le Questel, Erick Renault

Journal:

Année:

2009

Fichier:

PDF, 15 KB

2009

14

Hydrogen-Bond Accepting Strength of Five-Membered N-Heterocycles:The Case of Substituted Phenylpyrrolines and Myosmines

Virginie Arnaud, Michel Berthelot, François-Xavier Felpin, Jacques Lebreton, Jean-Yves Le Questel, Jérôme Graton

Journal:

European Journal of Organic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 361 KB

english, 2009

15

Molecular structure of [4-(4-cyanobenzoyl) phenyl] 1,5-dithio-β-d-xylopyranoside (naroparcil) in the solid state and in solution: An investigation by X-ray crystallography, molecular mechanics calculations, and NMR spectroscopy

Jean-Yves Le Questel, Nadine Mouhous-Riou, Serge Pérez

Journal:

Carbohydrate Research

Année:

1996

Langue:

english

Fichier:

PDF, 758 KB

english, 1996

16

Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation

Soleymane Kone, Nicolas Galland, Jérôme Graton, Bertrand Illien, Christian Laurence, Catherine Guillou, Jean-Yves Le Questel

Journal:

Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 320 KB

english, 2006

17

The crystal and molecular structures of 4-cyanophenyl 1,5-dithio-β-d-xylopyranoside S-5 oxide and 4-ethyl-2-oxo-2H- 1-benzopyran-7-yl 5-thio-β-d-xylopyranoside S-5 oxide

Jean-Yves Le Questel, Nadine Mouhous-Riou, Boubia Benaiˇssa, Soth Samreth, Véronique Barberousse, Pérez Serge

Journal:

Carbohydrate Research

Année:

1997

Langue:

english

Fichier:

PDF, 967 KB

english, 1997

18

Hydrogen-bond basicity of nitriles

Michel Berthelot, Maryvonne Helbert, Christian Laurence, Jean-Yves Le Questel

Journal:

Journal of Physical Organic Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 401 KB

english, 1993

19

The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists

Laurence, Christian, Brameld, Ken A., Graton, Jérôme, Le Questel, Jean-Yves, Renault, Eric

Journal:

Journal of Medicinal Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2009

20

Hydrogen-bond basicity of secondary and tertiary amides, carbamates, ureas and lactams

Le Questel, Jean-Yves, Laurence, Christian, Lachkar, Abdeljalil, Helbert, Maryvonne, Berthelot, Michel

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1992

Langue:

english

Fichier:

PDF, 412 KB

english, 1992

21

An Unexpected and Significantly Lower Hydrogen-Bond-Donating Capacity of Fluorohydrins Compared to Nonfluorinated Alcohols

Dr. Jérôme Graton, Zhong Wang, Anne-Marie Brossard, Daniela Gonçalves Monteiro, Prof. Dr. Jean-Yves Le Questel, Dr. Bruno Linclau

Journal:

Angewandte Chemie

Année:

2012

Langue:

english

Fichier:

PDF, 363 KB

english, 2012

22

An Unexpected and Significantly Lower Hydrogen-Bond-Donating Capacity of Fluorohydrins Compared to Nonfluorinated Alcohols

Dr. Jérôme Graton, Zhong Wang, Anne-Marie Brossard, Daniela Gonçalves Monteiro, Prof. Dr. Jean-Yves Le Questel, Dr. Bruno Linclau

Journal:

Angewandte Chemie International Edition

Année:

2012

Langue:

english

Fichier:

PDF, 370 KB

english, 2012

23

A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules

Jérôme Graton, Jean-Yves Le Questel, Béatrice Legouin, Philippe Uriac, Pierre van de Weghe, Denis Jacquemin

Journal:

Chemical Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 502 KB

english, 2012

24

Common Ring Motifs in Proteins Involving Asparagine or Glutamine Amide Groups Hydrogen-bonded to Main-chain Atoms

Jean-Yves Le Questel, David G. Morris, Peter H. Maccallum, Ron Poet, E.James Milner-White

Journal:

Journal of Molecular Biology

Année:

1993

Fichier:

PDF, 484 KB

1993

25

Cytochrome P450-Catalyzed Degradation of Nicotine: Fundamental Parameters Determining Hydroxylation by Cytochrome P450 2A6 at the 5′-Carbon or the N -Methyl Carbon

Kwiecień, Renata A., Le Questel, Jean-Yves, Lebreton, Jacques, Delaforge, Marcel, André, François, Pihan, Emilie, Roussel, Anaïs, Fournial, Anaïs, Paneth, Piotr, Robins, Richard J.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 630 KB

english, 2012

26

Structure and molecular interactions of anti-thyroid drugs. Part 3.1 Methimazole: a diiodine sponge

Laurence, Christian, El Ghomari, Mohamed J., Le Questel, Jean-Yves, Berthelot, Michel, Mokhlisse, Rachid

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1998

Langue:

english

Fichier:

PDF, 158 KB

english, 1998

27

Halogen-bond interactions: a crystallographic basicity scale towards iodoorganic compounds

Le Questel, Jean-Yves, Laurence, Christian, Graton, Jérôme

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2013

28

ChemInform Abstract: Study of N 1 -Alkylation of Indoles from the Reaction of 2(or 3)-Aminoindole-3(or 2)carbonitriles with DMF-Dialkylacetals.

Loidreau, Yvonnick, Melissen, Sigismund, Levacher, Vincent, Loge, Cedric, Graton, Jerome, Le Questel, Jean-Yves, Besson, Thierry

Journal:

Année:

2012

Fichier:

PDF, 53 KB

2012

29

Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry

Nicolas Galland, Soleymane Kone, Jean-Yves Le Questel

Journal:

Journal of Computer-Aided Molecular Design

Année:

2012

Langue:

english

Fichier:

PDF, 802 KB

english, 2012

30

Hydrogen-bond basicity of thioamides and thioureas

Laurence, Christian, Berthelot, Michel, Le Questel, Jean-Yves, El Ghomari, Mohamed J.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1995

Langue:

english

Fichier:

PDF, 562 KB

english, 1995

31

Hydrogen-bond basicity pKHB scale of aliphatic primary amines

Graton, Jérôme, Laurence, Christian, Berthelot, Michel, Le Questel, Jean-Yves, Besseau, François, D. Raczynska, Ewa

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1999

Langue:

english

Fichier:

PDF, 252 KB

english, 1999

32

Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities

Klamt, Andreas, Reinisch, Jens, Eckert, Frank, Graton, Jérôme, Le Questel, Jean-Yves

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.20 MB

english, 2013

33

Fluorescent carboxylic and phosphonic acids: comparative photophysics from solution to organic nanoparticles

Faucon, Adrien, Lenk, Romaric, Hémez, Julie, Gautron, Eric, Jacquemin, Denis, Le Questel, Jean-Yves, Graton, Jérôme, Brosseau, Arnaud, Ishow, Eléna

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.03 MB

english, 2013

34

An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon π Bases, Oxygen Bases, and Miscellaneous Second-Row, Third-Row, and Fourth-Row Bases and a Survey of the 4-Fluorophenol Affinity Scale

Laurence, Christian, Graton, Jérôme, Berthelot, Michel, Besseau, François, Le Questel, Jean-Yves, Luçon, Maryvonne, Ouvrard, Carole, Planchat, Aurélien, Renault, Eric

Journal:

Journal of Organic Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 3.29 MB

english, 2010

35

The Nicotinic Pharmacophore: Thermodynamics of the Hydrogen-Bonding Complexation of Nicotine, Nornicotine, and Models

Graton, Jérôme, Berthelot, Michel, Gal, Jean-François, Laurence, Christian, Lebreton, Jacques, Le Questel, Jean-Yves, Maria, Pierre-Charles, Robins, Richard

Journal:

Journal of Organic Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 388 KB

english, 2003

36

Study of N1-alkylation of indoles from the reaction of 2(or 3)-aminoindole-3-(or 2)carbonitriles with DMF-dialkylacetals

Loidreau, Yvonnick, Melissen, Sigismund, Levacher, Vincent, Logé, Cédric, Graton, Jérôme, Le Questel, Jean-Yves, Besson, Thierry

Journal:

Organic & Biomolecular Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 910 KB

english, 2012

37

Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations

Graton, Jérôme, Besseau, François, Brossard, Anne-Marie, Charpentier, Eloïse, Deroche, Arnaud, Le Questel, Jean-Yves

Journal:

Journal of Physical Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 1.18 MB

english, 2013

38

Site of Protonation of Nicotine and Nornicotine in the Gas Phase: Pyridine or Pyrrolidine Nitrogen?

Graton, Jérôme, Berthelot, Michel, Gal, Jean-François, Girard, Sandrine, Laurence, Christian, Lebreton, Jacques, Le Questel, Jean-Yves, Maria, Pierre-Charles, Nauš, Petr

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 185 KB

english, 2002

39

Insights into a highly conserved network of hydrogen bonds in the agonist binding site of nicotinic acetylcholine receptors: A structural and theoretical study

Atkinson, Alexandre, Graton, Jérôme, Le Questel, Jean-Yves

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2014

Langue:

english

Fichier:

PDF, 2.49 MB

english, 2014

40

Molecular Tweezers in Host–Guest Complexes: A Computational Study through a DFT-D Approach

Graton, Jérôme, Legouin, Béatrice, Besseau, François, Uriac, Philippe, Le Questel, Jean-Yves, van de Weghe, Pierre, Jacquemin, Denis

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 2.14 MB

english, 2012

41

Selenoxides Are Better Hydrogen-Bond Acceptors than Sulfoxides: a Crystallographic Database and Theoretical Investigation

Renault, Eric, Le Questel, Jean-Yves

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 291 KB

english, 2004

42

New Insights on the Molecular Recognition of Imidacloprid with Aplysia californica AChBP: A Computational Study

Cerón-Carrasco, José P., Jacquemin, Denis, Graton, Jérôme, Thany, Steeve, Le Questel, Jean-Yves

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 3.51 MB

english, 2013

43

The Exceptional Hydrogen-Bond Properties of Neutral and Protonated Lobeline

Locati, Abel, Berthelot, Michel, Evain, Michel, Lebreton, Jacques, Le Questel, Jean-Yves, Mathé-Allainmat, Monique, Planchat, Aurélien, Renault, Eric, Graton, Jérôme

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 174 KB

english, 2007

44

Theoretical Study of the Structures and Hydrogen-Bond Properties of New Alternated Heterocyclic Compounds

Tabatchnik, Alexandra, Blot, Virginie, Pipelier, Muriel, Dubreuil, Didier, Renault, Eric, Questel, Jean-Yves Le

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 2.21 MB

english, 2010

45

Hydrogen Bonding of Progesterone: a Combined Theoretical, Spectroscopic, Thermodynamic, and Crystallographic Database Study

Le Questel, Jean-Yves, Boquet, Grégory, Berthelot, Michel, Laurence, Christian

Journal:

Journal of Physical Chemistry B

Année:

2000

Langue:

english

Fichier:

PDF, 153 KB

english, 2000

46

Multiple Hydrogen-Bond Accepting Capacities of Polybasic Molecules: The Case of Cotinine

Arnaud, Virginie, Le Questel, Jean-Yves, Mathé-Allainmat, Monique, Lebreton, Jacques, Berthelot, Michel

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 129 KB

english, 2004

47

Can semi-empirical calculations yield reasonable estimates of hydrogen-bonding basicity? The case of nitriles

Le Questel, Jean-Yves, Berthelot, Michel, Laurence, Christian

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1997

Langue:

english

Fichier:

PDF, 132 KB

english, 1997

48

Amino nitrogen and carbonyl oxygen in competitive situations: which is the best hydrogen-bond acceptor site?Based on the presentation given at CrystEngComm Discussion, 29th June?1st July 2002, Bristol, UK.

Ziao, Nahoss�, Laurence, Christian, Le Questel, Jean-Yves

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 268 KB

english, 2002

49

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules

Ruggiu, Fiorella, Solov'ev, Vitaly, Marcou, Gilles, Horvath, Dragos, Graton, Jérôme, Le Questel, Jean-Yves, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2014

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2014

50

Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee α6 nicotinic acetylcholine receptor: Insights from computational studies

Selvam, Balaji, Graton, Jérôme, Laurent, Adèle D., Alamiddine, Zakaria, Mathé-Allainmat, Monique, Lebreton, Jacques, Coqueret, Olivier, Olivier, Christophe, Thany, Steeve H., Le Questel, Jean-Yves

Journal:

Journal of Molecular Graphics and Modelling

Année:

2015

Langue:

english

Fichier:

PDF, 4.78 MB

english, 2015