A5073249065- DNA and Nucleic Acid Chemistry
- Asymmetric Synthesis and Catalysis
- DNA Repair Mechanisms
- Carcinogens and Genotoxicity Assessment
- Advanced Chemical Physics Studies
- Synthetic Organic Chemistry Methods
- Advanced Synthetic Organic Chemistry
- Organic Chemistry Cycloaddition Reactions
- RNA and protein synthesis mechanisms
- Free Radicals and Antioxidants
- Asymmetric Hydrogenation and Catalysis
- Oxidative Organic Chemistry Reactions
- Spectroscopy and Quantum Chemical Studies
- Computational Drug Discovery Methods
- Psychology, Coaching, and Therapy
- Geological and Geophysical Studies
- Crystallography and molecular interactions
- Sociology and Education Studies
- Chemical Thermodynamics and Molecular Structure
- Polyoxometalates: Synthesis and Applications
- Radiation Therapy and Dosimetry
- Geophysical and Geoelectrical Methods
- Carbohydrate Chemistry and Synthesis
- Synthesis of Organic Compounds
- Structural and Chemical Analysis of Organic and Inorganic Compounds
Laboratoire de Chimie Théorique
2021-2024
Centre National de la Recherche Scientifique
2020-2024
Sorbonne Université
2021-2024
Institut Charles Gerhardt Montpellier
2023
GEOMAR Helmholtz Centre for Ocean Research Kiel
2023
Université de Montpellier
2023
Institut de Chimie Moléculaire de Reims
2020-2021
Université de Reims Champagne-Ardenne
2020
Indiana University Bloomington
2008-2016
National Institute for Public Health and the Environment
2001
The covalent chemical bond is intimately linked to electron sharing between atoms. recent independent gradient model (IGM) and its δg descriptor provide a way quantify locally this density interpenetration from wavefunction calculations. Each has own IGM-δgpair signature. present work establishes for the first time strong link signature physically grounded force constant concept. Analyzing large set of compounds bonds, intrinsic strength index (IBSI) emerges IGM formulation. Our study shows...
The direct, catalytic, asymmetric α-functionalization of acyclic esters constitutes a significant challenge in the area catalysis, particularly where configurational integrity products is problematic. Through unprecedented merger two independent, yet complementary, catalysis events it has been possible to facilitate direct α-allylation readily available aryl acetic acid esters. Since enantioselection determined by nucleophile, this conceptual approach cooperative potentially general solution...
Abstract We describe the development and features of a program called IGMPlot, which is based on independent gradient model (IGM) its local descriptor . The IGM approach analyzes electron density (ED) in molecular system to identify regions space where chemical interactions take place. IGMPlot intended for use by both experimental scientists theoretical chemists. It standalone software written C++, with versions available multiple platforms. Some key are: probing quantifying between two...
The in vivo mutagenicity of 7-hydro-8-oxo-2′-deoxy-guanosine (8-oxodG) and N-(guanin-8-yl)-N-acetyl-2-aminofluorene (8-AAFdG) human cells was determined by transfecting various cell lines with plasmids that carried a single adduct at defined site. 8-OxodG is one the many DNA modifications formed oxygen radicals, found to be highly miscoding during replication purified polymerases vitro . Here we show frequency mutations induced 8-oxodG most only 2% above background. predominant mutation G–T...
In easternmost Papua New Guinea, some of the most metal-enriched continental crust has formed, hosting world’s largest copper and gold deposits that formed over last 2-3 million years. The area is marked by a dynamic complex geologic history at convergent margin with arc-continent collision, subduction reversals producing microplate mosaic, continuous metasomatism mantle wedge. 2023, SO299 DYNAMET expedition set sail to target Ireland Basin special focus on South Lihir Volcanic...
Journal Article Use of shuttle vectors to study the molecular processing defined carcinogen-induced DNA damage: mutagenicity single O 4 -ethylthymine adducts in HeLa cells Get access J.C. Klein, Klein Search for other works by this author on: Oxford Academic PubMed Google Scholar M.J. BIeeker, BIeeker J.T. Lutgerink, Lutgerink 2Institute Human Genetics, Free UniversityPO Box 7161, 1007 MC Amsterdam W.J. van Dijk, Dijk H.F. Brugghe, Brugghe 3Gorlaeus Laboratory, State 9502, 2300 RA Leiden,...
We challenge the recently developed intrinsic bond strength index (IBSI) as a rapid and practical tool to assess ligand lability in Pt(<sc>ii</sc>) complexes.
Abstract O4-Alkylthymines have been implicated as potential carcinogenic DNA lesions. We studied the effects of O4-methylthymine, O4-ethylthymine, and O4-n-propylthymine in a model system which single lesion was located at defined position on SV40-based shuttle vector found large differences these lesions repair-proficient nucleotide excision repair-deficient cells. In repair-competent human HeLa cells, normal fibroblasts, XP-A (2OS) revertant all 3 residues were highly mutagenic; mutation...
The effects of the food mutagen 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) were studied in DNA repair deficient XPA–/– mice. nullizygous XPA-knockout mice, which lack a functional nucleotide excision (NER) pathway, exposed to dietary concentrations ranging from 10 200 p.p.m. results show that PhIP is extremely toxic even at doses 10-fold lower than tolerated by wild-type C57BL/6 mice rapidly lost weight and died within 2 6 weeks upon administration 100 p.p.m., respectively....
Abstract Based on the quantum chemical topology of modified electron localization function ELF x , an efficient and robust mechanistic methodology designed to identify favorable reaction pathway between two reactants is proposed. We first recall reshape how supermolecular interaction energy can be evaluated from only three distinct terms, namely intermolecular coulomb energy, exchange‐correlation intramolecular energies reactants. Thereafter, we show that reactivity driven by first‐order...
In the context of conceptual density functional theory (cDFT) and based on computational efficiency constrained DFT (CDFT), we demonstrate that chemical reactivity can be governed by difference between local interacting potentials reactants (referred as Edual), in agreement with Sanderson's equalization principle. a proof-of-concept study, investigated illustrative examples involving typical non-covalent donor–acceptor systems reactive are provided. For selected systems, our approach reveals...
Studies have advanced a stereocontrolled pathway for the synthesis of australifungin. Elaboration trans-fused IMDA product 4 led to cis-diol 15, which produced α-hydroxyenone 19 upon oxidation. Computational studies on model systems indicate that keto–enol tautomer shown is higher in energy than represented by natural 1. The reactivity does not permit mild isomerization and subsequent deprotection yield These findings raise new questions regarding bioactivity australifungin related products.
Studies of australifungin illustrate an enantiocontrolled synthesis the trans-decalin core 28 via intramolecular [4π + 2π] cycloaddition. This strategy utilizes nitroalkene dienophile 27 as a surrogate ketene equivalent. Stereocontrol at C-2 is critically important for effective Diels–Alder (IMDA) process. Our studies report high asymmetric induction using nonracemic Duthaler titanium enolate in acetate aldol reaction with β,β′-branched aldehyde 13 to introduce required chirality.
In this contribution, we recall and test a new methodology designed to identify the favorable reaction pathway between two reactants. Applied formation of DNA guanine (G) –cytosine (C) pair, successfully predict best orientation base pairs held together by hydrogen bonds leading typical Watson Crick structure GC pair. Beyond global minimum, some local stationary points targeted pair are also clearly identified.
Abstract High‐quality oligodeoxynucleotides having an 6‐ O ‐alkyl‐2′‐deoxyguanosine (alkyl = methyl, ethyl, n ‐propyl or ‐hexyl) residue at a predetermined position can be obtained via solid‐phase approach using the respective 2‐cyanoethyl N,N ‐diisopropylphosphoramidites of 5′‐ ‐(4.4′‐dimethoxytrityl)‐protected ‐alkyl‐2′‐deoxyguanosines free exocyclic amino group, and ‐(4‐4′‐dimethoxytrityl) N ‐acyl‐protected ( i.e., benzoyl isobutyryl for dC/dA dG, respectively ) 2′‐deoxynucleosides.
Abstract Allylmethane sulfonate as well diverse aryl substituted allyl carbonates efficiently react with pentafluorophenyl 2‐arylacetates to form α‐allylated products in high yields and very enantiomeric excesses.
Young oceanic plateaus are important for fluid exchange between the lithosphere and ocean. Increased heat fluxes can lead to a large-scale upwelling of fluids that play role in global elemental cycles. In addition, variations chemistries potentially influence biomass species compositions microbial benthic communities sediments exposed subsurface flow. Yet, present understanding these young terms their dynamics biogeochemical local impacts is limited. The goal RV Meteor Expedition M186...