A5010388365- Plant pathogens and resistance mechanisms
- Protein Structure and Dynamics
- Kidney Stones and Urolithiasis Treatments
- Endoplasmic Reticulum Stress and Disease
- Protein Interaction Studies and Fluorescence Analysis
- Photochemistry and Electron Transfer Studies
- Porphyrin Metabolism and Disorders
- Enzyme Structure and Function
- Cassava research and cyanide
- Photoreceptor and optogenetics research
- Radical Photochemical Reactions
- Insect Resistance and Genetics
- Plant-based Medicinal Research
- Chemical Reactions and Mechanisms
- Drug Transport and Resistance Mechanisms
- X-ray Diffraction in Crystallography
- Photochromic and Fluorescence Chemistry
- Insect and Pesticide Research
- Hemoglobin structure and function
- Phenothiazines and Benzothiazines Synthesis and Activities
- Spectroscopy and Quantum Chemical Studies
- Crystallization and Solubility Studies
- Lichen and fungal ecology
- Analytical Chemistry and Chromatography
- Insect-Plant Interactions and Control
Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation
2013-2024
National Institutes of Natural Sciences
2021-2024
Institute for Molecular Science
2021-2024
Nantes Université
2013-2024
Centre National de la Recherche Scientifique
2013-2024
The present contribution constitutes an extensive density functional theory (DFT) investigation of the nonlinear optical (NLO) properties a large number molecules belonging to azobenzene and azothiophene families photochromic compounds which can act as NLO switches. Toward design systems simultaneously presenting both total response values, βtot, contrast, βratio, between cis trans isomers, we have focused not only on monomers but also dimers, latter containing two N═N bonds along molecular...
Transporter proteins change their conformations to carry substrate across the cell membrane. The conformational dynamics is vital understanding transport function. We have studied oxalate transporter (OxlT), an oxalate:formate antiporter from Oxalobacter formigenes, significant in avoiding kidney stone formation. atomic structure of OxlT has been recently solved outward-open and occluded states. However, inward-open conformation still missing, hindering a complete transporter. Here, we...
An oxalate-degrading bacterium in the gut microbiota absorbs food-derived oxalate to use this as a carbon and energy source, thereby reducing risk of kidney stone formation host animals. The bacterial transporter OxlT selectively uptakes from cells with strict discrimination other nutrient carboxylates. Here, we present crystal structures oxalate-bound ligand-free two distinct conformations, occluded outward-facing states. ligand-binding pocket contains basic residues that form salt bridges...
Molecular docking, pivotal in predicting small-molecule ligand binding modes, struggles with accurately identifying conformations and affinities. This is particularly true for neonicotinoids, insecticides whose impacts on ecosystems require precise molecular interaction modeling. study scrutinizes the effectiveness of prominent docking software (Ledock, ADFR, Autodock Vina, CDOCKER) simulating interactions environmental chemicals, especially neonicotinoid-like molecules nicotinic...
Betaine 30 is known for the extraordinary solvatochromism of its visible absorption band that goes from λ=882 nm in tetrachloromethane to λ=453 water (Δλ=-429 nm). This large blueshift partly originates a dramatic decrease dipole moment upon excitation. Despite several decades research, experimental works still disagree on exact value excess moment, orientation excited-state, role and amplitude change polarisability excitation as well gas-phase energy. In this work, we present an in-depth...
The synthesis of two unprecedented series dissymmetric molecular tweezers, with usnic acid, phenanthrene, or substituted naphthalimide arms as pincers, is described. Their association ability the 2,4,7-trinitrofluorenone guest molecule has been quantified through NMR experiments in CD2Cl2 solution. Density Functional Theory calculations, including dispersion terms, have carried out and rationalize both conformational complexation mode behaviors these new tweezers. With a an acid arms,...
4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid (DIDS) is a well-known ion-exchange inhibitor targeting cardiac functions and indirectly impeding both radio- chemo-resistance. A joint computational experimental study presented to provide deeper insights into DIDS other members of this family compounds. To end, we applied state-of-the-art density functional theory (DFT) time-dependent DFT methods, in addition measuring the optical properties. The data show that such compounds are highly...
ABSTRACT Transporter proteins change their conformation to carry substrate across the cell membrane. The conformational dynamics are vital understanding transport function. We have studied oxalate transporter (OxlT), an oxalate:formate antiporter from Oxalobacter formigenes , significant in avoiding kidney stone formation. atomic structure of OxlT has been recently solved outward-open and occluded states. However, inward-open is still missing, hindering a complete transporter. Here, we...
First structural insights into disulfonic acid stilbene derivatives interacting with the most abundant carrier protein, human serum albumin.
Abstract Oxalobacter formigenes is an oxalate-degrading bacterium in the gut microbiota that absorbs food-derived oxalate to use this as a carbon and energy source thereby helps reduce risk of kidney stone formation host animals 1–4 . The bacterial transporter OxlT uptakes from cells excrete formate degradation product, with strict discrimination other carboxylates serve nutrients 5–7 Nevertheless, underlying mechanism remains unclear. Here, we present crystal structures oxalate-bound...