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Research Output 1992 2020

2001

La banque de données structurales de Cambridge, un trésor d'informations

Van Meervelt, L. & Wouters, J., 2001, In : Chimie nouvelle. 73, p. 3230-3233 4 p.

Research output: Contribution to journalArticle

Pharmacological evaluation of original sulfonylureas as thromboxane A2 antagonists

Dogné, J-M., de Leval, X., Neven, P., Somers, F., Delarge, J., Rolin, S., Michaux, C., Wouters, J., Pirotte, B., Damas, J. & Masereel, B., 2001, In : Fundamental and Clinical Pharmacology. 300

Research output: Contribution to journalLiterature review

Small molecule crystallography in drug design

Wouters, J. & Ooms, F., 21 May 2001, In : Current Pharmaceutical Design. 7, 7, p. 529-545 17 p.

Research output: Contribution to journalArticle

Crystallography
Drug Design
Ligands
Powder Diffraction
Quantitative Structure-Activity Relationship
Sulfonylurea Compounds
Thromboxane Receptors
Thromboxanes
Electronic structure
Crystal structure

Substrate binding and catalytic mechanism of class B β-lactamases: A molecular modelling study

Prosperi-Meys, C., Wouters, J., Galleni, M. & Lamotte-Brasseur, J., 1 Dec 2001, In : Cellular and Molecular Life Sciences. 58, 14, p. 2136-2143 8 p.

Research output: Contribution to journalArticle

Lactams
Molecular modeling
Ions
Substrates
Nitrogen

Synthesis and anticonvulsant activity of N,N-phthaloyl derivatives of central nervous system inhibitory amino acids

Usifoh, C. O., Lambert, D. M., Wouters, J. & Scriba, G. K. E., 3 Dec 2001, In : Archiv der Pharmazie. 334, 10, p. 323-331 9 p.

Research output: Contribution to journalArticle

Neurology
Anticonvulsants
Seizures
Central Nervous System
Electroshock

Towards new leads for selective cyclooxygenase-2 (COX-2) inhibition

Michaux, C., Rolin, S., de Leval, X., Masereel, B., Durant, F. & Wouters, J., 2001, Abstract Book-XVèmes Journées Franco-Belges de Pharmacochimie. Universitaires, P. & Namur, D. (eds.). p. 84

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

2000

7-Nitroindazole

Ooms, F., Norberg, B., Isin, E., Castagnoli, N., Van der Schyf, C. & Wouters, J., 2000, In : Acta crystallographica. Section C: Crystal structure communications. 56

Research output: Contribution to journalArticle

Coumarinic derivatives as mechanism-based inhibitors of α-chymotrypsin and human leukocyte elastase

Pochet, L., Doucet, C., Dive, G., Wouters, J., Masereel, B., Reboud-Ravaux, M. & Pirotte, B., 1 Jun 2000, In : Bioorganic and Medicinal Chemistry. 8, 6, p. 1489-1501 13 p.

Research output: Contribution to journalArticle

Leukocyte Elastase
Chymotrypsin
Esters
Derivatives
Amides

Effects of a novel non-carboxylic thromboxane A2 receptor antagonist (BM-531) derived from torasemide on platelet function

Dogné, J-M., de Leval, X., Neven, P., Rolin, S., Wouters, J., David, J-L., Delarge, J. & Masereel, B., 2000, In : Prostaglandins Leukotrienes and Essential Fatty Acids. 62, p. 311-317 7 p.

Research output: Contribution to journalArticle

Empirical and molecular modeling study of the pyridinium species RHPP+, an abundant and potentially neurotoxic metabolite of haloperidol

Ooms, F., Delvosal, S., Wouters, J., Durant, F., Dockendolf, G., Van't Land, C., Glass, T., Castagnoli, N. & Van Der Schyf, C. J., 1 Sep 2000, In : Journal of the Chemical Society. Perkin Transactions 2. 9, p. 1781-1787 7 p.

Research output: Contribution to journalArticle

Molecular modeling
Haloperidol
Metabolites
Conformations
Molecules
stearothermophilus
Triose-Phosphate Isomerase
Geobacillus stearothermophilus
Bacillus
Bacilli
torsemide
Molecular orbitals
Static Electricity
Electronic properties
Electronic structure

Molecular interaction between reversible MAO-A inhibitors and the enzyme: Application to aryloxazolidinone, a prototype series

Ooms, F., Jegham, S., George, P., Durant, F. & Wouters, J., 26 Sep 2000, In : Neurobiology. 8, 1, p. 81-98 18 p.

Research output: Contribution to journalArticle

Monoamine Oxidase Inhibitors
Monoamine Oxidase
Enzymes
Molecular Dynamics Simulation
Mechanics

Pharmacological evaluation of original sulfonylureas as thromboxane A2 antagonists

Dogné, J-M., de Leval, X., Neven, P., Somers, F., Delarge, J., Rolin, S., Michaux, C., Wouters, J., Pirotte, B., Damas, J. & Masereel, B., 2000, In : Fundamental and Clinical Pharmacology. 14, p. 300

Research output: Contribution to journalLiterature review

Pharmacomodulation studies of torasemide leading to original non- carboxylic thromboxane A receptor antagonists

Dogné, J. M., De Leval, X., Neven, P., Rolin, S., Wouters, J., Delarge, J. & Masereel, B., 1 Feb 2000, In : Pharmacy and pharmacology communications. 6, 2, p. 77-82 6 p.

Research output: Contribution to journalArticle

torsemide
Thromboxane Receptors
Thromboxanes
Inhibitory Concentration 50
Sodium Potassium Chloride Symporter Inhibitors

Purification, cloning, and three-dimensional structure prediction of Micrococcus luteus FAD-containing tyramine oxidase

Roh, J. H., Wouters, J., Depiereux, E., Yukawa, H., Inui, M., Minami, H., Suzuki, H. & Kumagai, H., 16 Feb 2000, In : Biochemical and Biophysical Research Communications. 268, 2, p. 293-297 5 p.

Research output: Contribution to journalArticle

Micrococcus luteus
Flavin-Adenine Dinucleotide
Cloning
Monoamine Oxidase
Purification

Structural analysis of pyrrolidinones

Camus, F., Norberg, B., Legrand, A., Rigo, B., Durant, F. & Wouters, J., 1 Feb 2000, In : Acta crystallographica Section C: Crystal Structure communications. 56, 2, p. 193-196 4 p.

Research output: Contribution to journalArticle

Structural approach of human MAO-A using fold recognition (threading) techniques

Wouters, J., Depiereux, E. & Durant, F., 26 Sep 2000, In : Neurobiology. 8, 1, p. 119-128 10 p.

Research output: Contribution to journalArticle

Dimerization
Catalytic Domain
Proteins
human monoamine oxidase A
4,6-dinitro-o-cresol
Thromboxane Receptors
Thromboxane A2
Thromboxanes
inhibitors
Prostaglandin H2 Receptors Thromboxane A2
Brucella abortus
Porins
Brucella
Sequence Homology
Membrane Proteins

Use of Theoretical Descriptors to Characterize Cation-π Binding Sites in (Macro)molecules

Wouters, J., 30 Jul 2000, In : Journal of Computational Chemistry. 21, 10, p. 847-855 9 p.

Research output: Contribution to journalArticle

Binding sites
Descriptors
Macros
Cations
Positive ions
1999

5-substituted pyrimidine 1,5-anhydrohexitols: Conformational analysis and interaction with viral thymidine kinase

Wouters, J. & Herdewijn, P., 7 Jun 1999, In : Bioorganic & Medicinal Chemistry Letters. 9, 11, p. 1563-1566 4 p.

Research output: Contribution to journalArticle

Thymidine Kinase
Nucleosides
X ray crystallography
X Ray Crystallography
Human Herpesvirus 1

Antagonism of the TXA2 receptor by seratrodast: A structural approach

Wouters, J., Durant, F. & Masereel, B., 4 Oct 1999, In : Bioorganic & Medicinal Chemistry Letters. 9, 19, p. 2867-2870 4 p.

Research output: Contribution to journalArticle

seratrodast
Prostaglandin H2 Receptors Thromboxane A2
Sulfonamides
Crystal structure

A reversible monoamine oxidase a inhibitor, befloxatone: Structural approach of its mechanism of action

Wouters, J., Moureau, F., Evrard, G., Koenig, J. J., Jegham, S., George, P. & Durant, F., 1 Aug 1999, In : Bioorganic and Medicinal Chemistry. 7, 8, p. 1683-1693 11 p.

Research output: Contribution to journalArticle

Monoamine Oxidase Inhibitors
Monoamine Oxidase
Coenzymes
Catalytic Domain
Oxazolidinones

Lys13 plays a crucial role in the functional adaptation of the thermophilic triose-phosphate isomerase from Bacillus stearothermophilus to high temperatures

Alvarez, M., Wouters, J., Maes, D., Mainfroid, V., Rentier-Delrue, F., Wyns, L., Depiereux, E. & Martial, J. A., 2 Jul 1999, In : Journal of Biological Chemistry. 274, 27, p. 19181-19187 7 p.

Research output: Contribution to journalArticle

Triose-Phosphate Isomerase
Geobacillus stearothermophilus
Bacilli
Thermotoga maritima
Temperature

Preference of Cd(II) and Zn(II) for the two metal sites in Bacillus cereus β-lactamase II: A perturbed angular correlation of γ-rays spectroscopic study

Paul-Soto, R., Zeppezauer, M., Adolph, H. W., Galleni, M., Frere, J. M., Carfi, A., Dideberg, O., Wouters, J., Hemmingsen, L. & Bauer, R., 14 Dec 1999, In : Biochemistry. 38, 50, p. 16500-16506 7 p.

Research output: Contribution to journalArticle

Bacillus cereus
Cadmium
Histidine
Metals
Binding Sites

Structure and function prediction of the Brucella abortus P39 protein by comparative modeling with marginal sequence similarities

De Fays, K., Tibor, A., Lambert, C., Vinals, C., Denoël, P., De Bolle, X., Wouters, J., Letesson, J. J. & Depiereux, E., 15 Apr 1999, In : Protein Engineering. 12, 3, p. 217-223 7 p.

Research output: Contribution to journalArticle

Brucella abortus
Periplasmic Binding Proteins
Reading Frames
Proteins
Computer Simulation
1998
Muramidase
Cations
Crystal structure
Metal ions
Geometry

cis-4,6-dimethyl -2-phenyl-1,3-diselenane

Baudoux, G., Norberg, B., Wouters, J., Defrère, L., Krief, A. & Evrard, G., 15 Oct 1998, In : Acta crystallographica Section C: Crystal Structure communications. 54, 10, p. 1505-1507 3 p.

Research output: Contribution to journalArticle

Conformations
Crystals
benzaldehyde

Design, synthesis, and anticonvulsant activity of 1-(pyrid-3- ylsulfonamido)-2-nitroethylenes

Masereel, B., Wouters, J., Pochet, L. & Lambert, D., 13 Aug 1998, In : Journal of Medicinal Chemistry. 41, 17, p. 3239-3244 6 p.

Research output: Contribution to journalArticle

Anticonvulsants
Phenytoin
Seizures
Strychnine
Picrotoxin

First partial three-dimensional model of human monoamine oxidase A

Wouters, J. & Baudoux, G., 1 Jul 1998, In : Proteins: Structure, Function and Genetics. 32, 1, p. 97-110 14 p.

Research output: Contribution to journalArticle

Monoamine Oxidase
Flavin-Adenine Dinucleotide
Mitochondrial Membranes
Site-Directed Mutagenesis
Cysteine
Monoamine Oxidase Inhibitors
Monoamine Oxidase
Surgical Instruments
Derivatives

Mutagenesis of the fructose-6-phosphate-binding site in the 2-kinase domain of 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase

Bertrand, L., Vertommen, D., Freeman, P. M., Wouters, J., Depiereux, E., Di Pietro, A., Hue, L. & Rider, M. H., 15 Jun 1998, In : European Journal of Biochemistry . 254, 3, p. 490-496 7 p.

Research output: Contribution to journalArticle

Phosphofructokinase-2
Mutagenesis
Phosphotransferases
Binding Sites
Substrates

Structural aspects of monoamine oxidase and its reversible inhibition

Wouters, J., 5 May 1998, In : Current Medicinal Chemistry. 5, 2, p. 137-162 26 p.

Research output: Contribution to journalArticle

Monoamine Oxidase
Neuropsychiatry
Mutagenesis
Monoamine Oxidase Inhibitors
Site-Directed Mutagenesis
Drug Design
Static Electricity
X-Rays
Pharmacology
1997

2-oxazolidinone

Wouters, J., Ooms, F. & Durant, F., 15 Jul 1997, In : Acta crystallographica Section C: Crystal Structure communications. 53, 7, p. 895-897 3 p.

Research output: Contribution to journalArticle

Oxazolidinones
Lead compounds
Static Electricity
Amines
Conformations

Conformational distribution of the potentially neurotoxic metabolite of haloperidol, HPP+, by NMR spectroscopy, X-ray crystallography and molecular dynamics simulations

Ooms, F., Wouters, J., Durant, F., Castagnoli, N., Van't Land, C., Dockendolf, G., Glass, T. & Van Der Schyf, C. J., 1 Dec 1997, In : Journal of the Chemical Society. Perkin Transactions 2. 12, p. 2627-2632 6 p.

Research output: Contribution to journalArticle

X ray crystallography
Haloperidol
Metabolites
Nuclear magnetic resonance spectroscopy
Molecular dynamics
Flavins
Flavoproteins
Electronic properties
reactivity
Protonation

Reversible inhibition of type B monoamine oxidase. Theoretical study of model diazo heterocylic compounds

Wouters, J., Ooms, F., Jegham, S., Koenig, J. J., George, P. & Durant, F., 1 Sep 1997, In : European Journal of Medicinal Chemistry. 32, 9, p. 721-730 10 p.

Research output: Contribution to journalArticle

Tetrazoles
Monoamine Oxidase Inhibitors
Monoamine Oxidase
Theoretical Models
Nitrogen

The dipeptide pGlu-Pro-NH2

Wouters, J., Norberg, B. & Evrard, G., 15 Apr 1997, In : Acta crystallographica Section C: Crystal Structure communications. 53, 4, p. 477-480 4 p.

Research output: Contribution to journalArticle

Pyrrolidonecarboxylic Acid
Dipeptides
Proline
acids
Hydrates

trans- and cis-S-C-C-S conformations in 5-(2,2′-dithien-5-yl)-2′-deoxyuridine

Wouters, J., Creuven, I., Norberg, B., Evrard, G., Durant, F., Van Aerschot, A. & Herdewijn, P., 15 Jul 1997, In : Acta crystallographica Section C: Crystal Structure communications. 53, 7, p. 892-895 4 p.

Research output: Contribution to journalArticle

Deoxyuridine
Uridine
Hydrogen Bonding
Least-Squares Analysis
Sugars
1996

6-bromo-2H-3,1-benzoxazine-2,4(1H)-dione at 153 K

Lubini, P. & Wouters, J., 15 Dec 1996, In : Acta crystallographica Section C: Crystal Structure communications. 52, 12, p. 3108-3110 3 p.

Research output: Contribution to journalArticle

Benzoxazines
Dione
Least-Squares Analysis
Crystal structure
Crystals

An MPP+ analog: The 2:1 N-cyclopentyl-4-phenylpyridinium bromide-4-phenylpyridine complex

Wouters, J., Evrard, G., Durant, F., Kalgutkar, A. & Castagnoli, N., 15 Apr 1996, In : Acta crystallographica Section C: Crystal Structure communications. 52, 4, p. 1033-1036 4 p.

Research output: Contribution to journalArticle

massively parallel processors
Bromides
bromides
analogs
Molecules

HEPES

Wouters, J., Häming, L. & Sheldrick, G., 15 Jul 1996, In : Acta crystallographica Section C: Crystal Structure communications. 52, 7, p. 1687-1688 2 p.

Research output: Contribution to journalArticle

HEPES
acids
zwitterions
rings
seats

TAPSO at low temperature

Wouters, J. & Stalke, D., 15 Jul 1996, In : Acta crystallographica Section C: Crystal Structure communications. 52, 7, p. 1684-1686 3 p.

Research output: Contribution to journalArticle

Propane
propane
Buffers
buffers
proteins
1995