Search results for: Catherine Michaux

Items from 1 to 20 out of 52 results

article

Toxicological, biochemical, and in silico investigations of three trehalase inhibitors for new ways to control aphids

Virgile Neyman, Maude Quicray, Frédéric Francis, Catherine Michaux

Archives of Insect Biochemistry and Physiology > 115 > 4 > n/a - n/a

Insect trehalases have been identified as promising new targets for pest control. These key enzymes are involved in trehalose hydrolysis and plays an important role in insect growth and development. In this contribution, plant and microbial compounds, namely validamycin A, amygdalin, and phloridzin, were evaluated for their effect, through trehalase inhibition, on Acyrthosiphon pisum aphid. The latter...

article

Structural and functional characterization of Solanum tuberosum VDAC36

Maximilien Lopes‐Rodrigues, André Matagne, David Zanuy, Carlos Alemán, more

Proteins: Structure, Function, and Bioinformatics > 88 > 6 > 729 - 739

As it forms water‐filled channel in the mitochondria outer membrane and diffuses essential metabolites such as NADH and ATP, the voltage‐dependent anion channel (VDAC) protein family plays a central role in all eukaryotic cells. In comparison with their mammalian homologues, little is known about the structural and functional properties of plant VDACs. In the present contribution, one of the two VDACs...

article

Molecular cloning and 3D model of a fatty-acid elongase in a carnivorous freshwater teleost, the European perch (Perca fluviatilis)

Emmanuel Tinti, Florian Geay, Maximilien Lopes Rodrigues, Patrick Kestemont, more

00003 Biotech > 2019 > 9 > 6 > 1-13

The European perch (Perca fluviatilis) is a carnivorous freshwater fish able to metabolise polyunsaturated fatty acids (PUFA) into highly unsaturated fatty acids (HUFA). This makes it a potential candidate for sustainable aquaculture development. In this study, special attention is given to the fatty-acid elongase (ELOVL) family, one of the two enzymatic systems implied in the HUFA biosynthesis. Structural...

article

Peptide-surfactant interactions: A combined spectroscopic and molecular dynamics simulation approach

Guillaume Roussel, Yves Caudano, André Matagne, Mark S. Sansom, more

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2018 > 190 > C > 464-470

In the present contribution, we report a combined spectroscopic and computational approach aiming to unravel at atomic resolution the effect of the anionic SDS detergent on the structure of two model peptides, the α-helix TrpCage and the β-stranded TrpZip. A detailed characterization of the specific amino acids involved is performed. Monomeric (single molecules) and micellar SDS species differently...

article

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights

Thibaud Etienne, Hugo Gattuso, Catherine Michaux, Antonio Monari, more

Theoretical Chemistry Accounts > 2016 > 135 > 4 > 1-11

We report the theoretical investigation of four organic dyes containing imidazole and fluorene moieties as donor and bridge in donor–bridge–acceptor molecular structures. Those target dyes were recently reported as potential agents for building metal-free light-to-electricity conversion devices [J. Org. Chem. (2014) 79, 3159]. Our contribution consists in the establishment of an appropriate computational...

article

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

Thibaud Etienne, Laurent Chbibi, Catherine Michaux, Eric A. Perpète, more

Dyes and Pigments > 2014 > 101 > Complete > 203-211

We report a computational study on the aggregation of organic chromophores used in dye-sensitized solar cells. More specifically, the effects of dimerization on the optical properties are discussed. Ground state properties have been obtained at Density Functional Theory level including dispersion corrections in the case of the dimers, while excited states have been obtained at Time-Dependent Density...

article

The role of 2-methyl-2, 4-pentanediol in sodium dodecyl sulfate micelle dissociation unveiled by dynamic light scattering and molecular dynamics simulations

Guillaume Roussel, Sarah L. Rouse, Mark S.P. Sansom, Catherine Michaux, more

Colloids and Surfaces B: Biointerfaces > 2014 > 114 > Complete > 357-362

The development of efficient protein refolding techniques remains a challenge in biotechnology. In that context, it has recently been reported that the addition of 2-methyl-2, 4-pentanediol (MPD) to sodium dodecyl sulfate (SDS) allows the renaturation of both soluble and membrane proteins. The present work combines experimental (dynamic light scattering; DLS) and theoretical (molecular dynamics) approaches...

article

Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model

Thibaud Etienne, Catherine Michaux, Antonio Monari, Xavier Assfeld, more

Dyes and Pigments > 2014 > 100 > Complete > 24-31

We report in this paper the computation of optical properties of a solvatochromic probe using Time-Dependent Density Functional Theory methodology. Our protocol includes the use of an implicit solvent model to take into account the surrounding effects on the physical behavior of the considered molecules. Because this compound presents a long-range net charge separation in the ground state, preliminary...

article

Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution

Guillaume Roussel, Catherine Michaux, Eric A. Perpète

Journal of Molecular Modeling > 2014 > 20 > 10 > 1-8

Sodium dodecyl sulfate (SDS) is a well-known anionic detergent widely used in both experimental and theoretical investigations. Many molecular dynamics (MD) simulation have been performed on the SDS molecule at coarse-grained (CG), united-atom (UA), and all-atom (AA) resolutions. However, these simulations are usually based on general parameters determined from large sets of molecules, and as a result,...

article

An unprecedented reversible mode of action of β-lactams for the inhibition of human fatty acid amide hydrolase (hFAAH)

Marion Feledziak, Catherine Michaux, Didier M. Lambert, Jacqueline Marchand-Brynaert

European Journal of Medicinal Chemistry > 2013 > 60 > C > 101-111

A series of compound was prepared to clarify the reversible mechanism of β-lactamic hFAAH inhibitors on the one hand, and to modulate some of their physicochemical parameters on the other hand. In particular, two compounds (4b and 4e) were designed to display a potential good leaving group on the crucial carbonyl with a view to possibly acylating the active serine of the hFAAH catalytic triad. Reversibility...

article

Asparagine 42 of the conserved endo-inulinase INU2 motif WMNDPN from Aspergillus ficuum plays a role in activity specificity

Anne-Michèle Vandamme, Catherine Michaux, Aurélie Mayard, Isabelle Housen

FEBS Open Bio > 2013 > 3 > Complete > 467-472

Endo-inulinase INU2 from Aspergillus ficuum belongs to glycosidase hydrolase family 32 (GH32) that degrades inulin into fructo oligosaccharides consisting mainly of inulotriose and inulotetraose. The 3D structure of INU2 was recently obtained (Pouyez et al., 2012, Biochimie, 94, 2423–2430). An enlarged cavity compared to exo-inulinase formed by the conserved motif W-M(I)-N-D(E)-P-N-G, the so-called...

article

Towards a universal method for protein refolding: The trimeric beta barrel membrane Omp2a as a test case

Guillaume Roussel, Eric A. Perpète, André Matagne, Emmanuel Tinti, more

Biotechnology and Bioengineering > 110 > 2 > 417 - 423

It has recently been reported that 2‐methyl‐2,4‐pentanediol (MPD) can modulate the protein‐binding properties of sodium dodecyl sulfate (SDS), turning it into a non‐denaturing detergent. Indeed both alpha (the lysozyme) and beta (the carbonic anhydrase II) soluble enzymes, as well as a beta membrane protein (PagP) have been successfully refolded into their native form by using this amphiphatic alcohol...

article

First crystal structure of an endo-inulinase, INU2, from Aspergillus ficuum: Discovery of an extra-pocket in the catalytic domain responsible for its endo-activity

Jenny Pouyez, Aurélie Mayard, Anne-Michèle Vandamme, Guillaume Roussel, more

Biochimie > 2012 > 94 > 11 > 2423-2430

Endo-inulinase is a member of glycosidase hydrolase family 32 (GH32) degrading fructans of the inulin type with an endo-cleavage mode and is an important class of industrial enzyme. In the present study, we report the first crystal structure of an endo-inulinase, INU2, from Aspergillus ficuum at 1.5 Å. It was solved by molecular replacement with the structure of exo-inulinase as search model. The...

article

Pyrrolidine‐based dye‐sensitized solar cells: A time‐dependent density functional theory investigation of the excited state electronic properties

Julien Preat, Catherine Michaux, Jean‐Marie André, Eric A. Perpète

International Journal of Quantum Chemistry > 112 > 9 > 2072 - 2084

This work reports a theoretical study of the excited state properties of a series of original conjugated metal‐free organic dyes containing the pyrrolidine (PYR) moiety. These compounds have recently been developed for dye‐sensitized solar cells (DSSCs). Our polarizable continuum model time‐dependent density functional theory‐based procedure made it possible to efficiently and accurately evaluate...

article

Stochastic simulation of structural properties of natively unfolded and denatured proteins

David Curcó, Catherine Michaux, Guillaume Roussel, Emmanuel Tinti, more

Journal of Molecular Modeling > 2012 > 18 > 9 > 4503-4516

A new simulation strategy based on a stochastic process has been developed and tested to study the structural properties of the unfolded state of proteins at the atomistic level. The procedure combines a generation algorithm to produce representative uncorrelated atomistic microstructures and an original relaxation method to minimize repulsive non-bonded interactions. Using this methodology, a set...

article

Specific Interactions in Complexes Formed by DNA and Conducting Polymer Building Blocks: Guanine and 3,4-(Ethylenedioxy)thiophene

Julien Preat, Bruno Teixeira-Dias, Catherine Michaux, Eric A. Perpète, more

The Journal of Physical Chemistry A > 2011 > 115 > 46 > 13642 - 13648

article

Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations

Anaëlle Tilborg, Denis Jacquemin, Bernadette Norberg, Eric Perpète, more

Acta Crystallographica Section B > 67 > 6 > 499 - 507

Pharmaceutical compounds are mostly developed as solid dosage forms containing a single‐crystal form. It means that the selection of a particular crystal state for a given molecule is an important step for further clinical outlooks. In this context, piracetam, a pharmaceutical molecule known since the sixties for its nootropic properties, is considered in the present work. This molecule is analyzed...

article

Impact of the Nature of the Substituent at the 3-Position of 4 H -1,2,4-Benzothiadiazine 1,1-Dioxides on Their Opening Activity toward ATP-Sensitive Potassium Channels

Bernard Pirotte, Pascal de Tullio, Stéphane Boverie, Catherine Michaux, more

Journal of Medicinal Chemistry > 2011 > 54 > 9 > 3188 - 3199

article

Synthesis, biological evaluation and molecular modeling studies of quinolonyl diketo acid derivatives: New structural insight into the HIV-1 integrase inhibition

Pierre Vandurm, Allan Guiguen, Christine Cauvin, Benoît Georges, more

European Journal of Medicinal Chemistry > 2011 > 46 > 5 > 1749-1756

New quinolonyl diketo acid compounds bearing various substituents at position 6 of the quinolone scaffold were designed and synthesized as potential HIV-1 integrase inhibitors. These new compounds were evaluated for their antiviral and anti-integrase activity and showed inhibitory potency similar to that of 6-bromide analog 2. Molecular modeling and docking studies were performed to rationalize these...

article

Comparison of Microhydration Methods: Protonated Glycine as a Working Example

Denis Jacquemin, Catherine Michaux, Eric A. Perpète, Gilles Frison

The Journal of Physical Chemistry B > 2011 > 115 > 13 > 3604 - 3613

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INFONA - science communication portal

Search results for: Catherine Michaux

Toxicological, biochemical, and in silico investigations of three trehalase inhibitors for new ways to control aphids

Structural and functional characterization of Solanum tuberosum VDAC36

Molecular cloning and 3D model of a fatty-acid elongase in a carnivorous freshwater teleost, the European perch (Perca fluviatilis)

Peptide-surfactant interactions: A combined spectroscopic and molecular dynamics simulation approach

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

The role of 2-methyl-2, 4-pentanediol in sodium dodecyl sulfate micelle dissociation unveiled by dynamic light scattering and molecular dynamics simulations

Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model

Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution

An unprecedented reversible mode of action of β-lactams for the inhibition of human fatty acid amide hydrolase (hFAAH)

Asparagine 42 of the conserved endo-inulinase INU2 motif WMNDPN from Aspergillus ficuum plays a role in activity specificity

Towards a universal method for protein refolding: The trimeric beta barrel membrane Omp2a as a test case

First crystal structure of an endo-inulinase, INU2, from Aspergillus ficuum: Discovery of an extra-pocket in the catalytic domain responsible for its endo-activity

Pyrrolidine‐based dye‐sensitized solar cells: A time‐dependent density functional theory investigation of the excited state electronic properties

Stochastic simulation of structural properties of natively unfolded and denatured proteins

Specific Interactions in Complexes Formed by DNA and Conducting Polymer Building Blocks: Guanine and 3,4-(Ethylenedioxy)thiophene

Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations

Impact of the Nature of the Substituent at the 3-Position of 4 H -1,2,4-Benzothiadiazine 1,1-Dioxides on Their Opening Activity toward ATP-Sensitive Potassium Channels

Synthesis, biological evaluation and molecular modeling studies of quinolonyl diketo acid derivatives: New structural insight into the HIV-1 integrase inhibition

Comparison of Microhydration Methods: Protonated Glycine as a Working Example

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