A5000390428- Protein Structure and Dynamics
- Hemoglobin structure and function
- Enzyme Structure and Function
- Microtubule and mitosis dynamics
- Computational Drug Discovery Methods
- Spectroscopy and Quantum Chemical Studies
- Ion channel regulation and function
- DNA and Nucleic Acid Chemistry
- Magnetism in coordination complexes
- Advanced biosensing and bioanalysis techniques
- Cancer-related gene regulation
- Heme Oxygenase-1 and Carbon Monoxide
- Erythrocyte Function and Pathophysiology
- Protein Kinase Regulation and GTPase Signaling
- Molecular spectroscopy and chirality
- RNA and protein synthesis mechanisms
- Nuclear Structure and Function
- Insect and Pesticide Research
- Venomous Animal Envenomation and Studies
- Porphyrin and Phthalocyanine Chemistry
- DNA Repair Mechanisms
- Solid-state spectroscopy and crystallography
- Biochemical and Molecular Research
- Calcium signaling and nucleotide metabolism
- Cancer Mechanisms and Therapy
Institut Curie
2009-2024
Centre National de la Recherche Scientifique
1993-2024
Inserm
2007-2024
Université Paris Sciences et Lettres
2016-2024
Université Paris-Saclay
2017-2024
Chimie et Modélisation pour la Biologie du Cancer
2021
Université Paris-Sud
2000-2017
Institut d'Imagerie Biomédicale
2009
Université Paris Cité
1990-2004
CEA Paris-Saclay
1994
Abstract G-quadruplexes (G4) are helical structures found in guanine-rich DNA or RNA sequences. Generally, their formalism is based on a few dozen structures, which can produce some inconsistencies incompleteness. Using the website ASC-G4, we analyzed of 333 intramolecular G4s, all types, allowed us to clarify key concepts and present new information. To each eight distinguishable topologies corresponds groove-width signature predominant glycosidic configuration (gc) pattern governed by...
In a structure-based virtual screening, the choice of docking program is essential for success hit identification. Benchmarks are meant to help in guiding this choice, especially when undertaken on large variety protein targets. Here, performance four popular screening programs, Gold, Glide, Surflex and FlexX, compared using Directory Useful Decoys-Enhanced database (DUD-E), which includes 102 targets with an average 224 ligands per target 50 decoys ligand, generated avoid biases...
In drug design, one may be confronted to the problem of finding hits for targets which no small inhibiting molecules are known and only low-throughput experiments available (like ITC or NMR studies), two common difficulties encountered in a typical academic setting. Using virtual screening strategy like docking can alleviate some problems save considerable amount time by selecting top-ranking molecules, but if method is very efficient, i.e. when good proportion actives found 1-10 % best...
In drug design, an efficient structure-based optimization of a ligand needs the precise knowledge protein–ligand interactions. absence experimental information, docking programs are necessary for positioning, and choice reliable program is essential success such optimization. The performances four popular programs, Gold, Glide, Surflex FlexX, were investigated using 100 crystal structures complexes taken from Directory Useful Decoys-Enhanced database. conformational sampling was rather...
Assembly of the ciliary microtubule doublet The cilium is a conserved organelle that crucial for motility as well sensing extracellular environment. Its core structure characterized by nine doublets (MTDs). mechanisms MTD assembly are unclear. Schmidt-Cernohorska et al. developed an assay to reconstitute in vitro. Tubulin carboxyl-terminal tails played critical inhibitory role formation. Molecular dynamics revealed A11 protofilament regulated initiation. Furthermore, live-cell imaging showed...
Protein kinase casein 2 (CK2) is a serine/threonine with evidence of implication in growth dysregulation and apoptosis resistance, making it relevant target for cancer therapy. Several CK2 inhibitors have been developed showing variable efficiency, emphasizing the need to expand chemical diversity those inhibitors. We report identification characterization 2,8-difurandicarboxylic acid derivatives as new class nanomolar ATP-competitive Selectivity profiling pointed out proviral insertion...
Abstract Low‐frequency collective motions in proteins are generally very important for their biological functions. To study such motions, harmonic dynamics proved most useful since it is a straightforward method; consists of the diagonalization Hessian matrix potential energy, yielding vibrational spectrum and directions internal motions. Unfortunately, this requires large computer memory, which limiting factor when protein contains several thousand atoms. circumvent limitation we have...
Abstract ASC-G4 is an algorithm for the calculation of advanced structural characteristics G-quadruplexes (G4). It allows unambiguous determination intramolecular G4 topology, based on oriented strand numbering. also resolves ambiguity in guanine glycosidic configuration. With this algorithm, we showed that use C3’ or C5’ atoms to calculate groove width more appropriate than P and does not always reflect space available within groove. For latter, minimum appropriate. The application 207...
Human centrin 2 is a component of the nucleotide excision repair system, as subunit heterotrimer including xeroderma pigmentosum group C protein (XPC) and hHR23B. The C-terminal domain (C-HsCen2) binds strongly peptide from XPC (P1-XPC: N847−R863). Here, we characterize solution Ca2+-dependent structural molecular features C-HsCen2 in complex with P1-XPC, mainly using NMR spectroscopy modeling. N-terminal half peptide, organized an α helix anchored into deep hydrophobic cavity protein,...
Abstract Acetylcholinesterase (AChE) is currently the most favorable target for symptomatic treatment and reduction of Alzheimer's disease (AD). In order to identify new potent inhibitors this enzyme, we describe herein a structure‐based virtual screening (SBVS) using Institut Curie‐CNRS chemical library (ICCL), which contained at date 14307 compounds. The strategy undertaken in work consisted use several docking programs SBVS calculations followed by application consensus method (vSDC)...
The quality of the results obtained in calculations with hybrid QM/MM method IMOMM on systems where heme group is partitioned QM and MM regions evaluated through performance 4-coordinate [Fe(P)] (P = porphyrin), 5-coordinate [Fe(P)(1−(Me)Im)] (Im imidazole) 6-coordinate [Fe(P)(1−(Me)Im)(O2)] systems. are compared those from much more expensive pure quantum mechanics model Three different properties analyzed—namely, optimized geometries, binding energies axial ligands to group, energy cost...
Horse muscle phosphoglycerate kinase, like other mammalian kinases, contains seven cysteine residues of which two react rapidly with 5,5′‐dithio‐bis(2‐nitrobenzoate) (Nbs 2 ) following second‐order kinetics ( k = 640 M −1 · s ). Selective cyanylation the fast‐reacting cysteines, followed by chemical cleavage and subsequent sodium dodecyl sulfate/polyacrylamide gel electrophoresis analysis resulting polypeptides, suggested that these cysteines are at positions 378 379. Cysteine were...