Olga Klimchuk

Olga Klimchuk
University of Strasbourg | UNISTRA · Laboratoire de Chémoinformatique

About

28
Publications
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667
Citations
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December 2009 - June 2017
University of Strasbourg
Position
  • PostDoc Position

Publications

Publications (28)
Article
In this work we report extensive DFT study of sydnone-alkyne cyclization which included investigation of the reaction mechanism, analysis of different factors affecting sydnone and alkyne reactivity as well as attempt to reproduce quantitatively experimental activation free energy. The calculations were performed for a set of 18 sydnone-alkyne reac...
Article
: In this paper we report a new method of assessment of protective groups (PGs) reactivity as a function of reaction conditions (catalyst, solvent) using raw reaction data. It is based on intuitive similarity principle for chemical reactions: similar reactions proceed under similar conditions. Techni-cally, reaction similarity can be assessed using...
Article
This paper describes virtual screening, design, synthesis, and biological tests of novel αIIbβ3 antagonists, which inhibit platelet aggregation. Two types of αIIbβ3 antagonists were developed: those binding either the closed or the open form of the protein. At the first step, available experimental data were used to build QSAR models, ligand- and s...
Article
The photophysics of 3,3′-diethylthiacarbocyanine iodide (DTCI), as a fluorescence probe, in liquid mixtures of dimethyl sulfoxide (DMSO) with either trimethyl(butyl)ammonium bis((trifluoromethyl)sulfonyl)imide ([N(4)111] [Tf2N]) or 1-butyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide ([bmim] [Tf2N]) was studied by means of steady-state a...
Article
The complexation between uranium(vi) and nitrate ions in a hydrophobic ionic liquid (IL), namely [BMI][NO(3)] (BMI = 1-butyl-3-methylimidazolium(+)), is investigated by EXAFS spectroscopy. It was performed by dissolution of uranyl nitrate UO(2)(NO(3))(2)·6H(2)O or UO(2)(Tf(2)N)(2) (Tf(2)N = bis(trifluoromethylsulfonyl)imide (CF(3)SO(2))(2)N(-)). Th...
Article
Full-text available
We have studied the extraction of four HA acids (HNO(3), HReO(4), HClO(4), HCl) to a hydrophobic ionic liquid (IL) 1-butyl-3-methylimidazolium-bis(trifluoromethanesulfonyl)amide (BMI(+) Tf(2)N(-)) at room temperature, in a wide range of acidic concentrations in water. The effect of tributylphosphate (TBP) as co-solvent is investigated. According to...
Article
The complexation of perrhenate (ReO(4)(-)) anions by the uranyl (UO(2)(2+)) cation has been investigated by joint molecular dynamics simulations and spectroscopic (UV-vis, TRLFS, and EXAFS) studies in aqueous solution, acetonitrile, and three ionic liquids (ILs), namely, [Bmi][Tf(2)N], [Me(3)BuN][Tf(2)N], and [Bu(3)MeN][Tf(2)N] that are based on th...
Article
Calix[n]arenes (n = 4, 6) existing in the cone, 1,3-alternate or 1,3,5-alternate conformations and functionalized by two, four or six Bu2P(O)CH2O groups have been synthesized by the alkylation of hydroxycalix[4,6]arenes with tosylate of dibutylhydroxymethylphosphine oxide. Their molecular and crystal structures as well as binding properties towards...
Article
New calix[4]arenes functionalized by Alk2P(O)CH2 and N-methylimidazolium groups at the opposite rims of the macrocyclic skeleton have been synthesized and characterized. Their extraction properties towards of Eu and Am in ionic liquid were investigated.
Article
Full-text available
A series of calix[4,6]arenes functionalized with phosphinoxyde, diphosphindioxyde, and carbamoylphosphinoxide groups, which possess high binding ability to metal cations or protodonative organic molecules and are linked to the wide rim of macrocyclic skeleton by different spacers, has been synthesized.
Article
Calixarene-based ligands with phosphine oxide and diamide functions at wide and narrow rims are synthesized and studied as extracting agents for liquid extraction and ionophores for polymeric electrochemical ion sensors. Calixarene ligands are compared with corresponding phosphine oxide and diamide ligands which are not attached to the calixarene p...
Article
New calix[n]arenes (n=4, 6) grafted with different phosphine oxide metallocomplexing groups were synthesized and examined as extractants of the heterometallic Ru/Zn complexes. The calixarene macrocyclic effect and the Ru/Zn synergism in the extraction process were investigated. Size and conformation of the calixarene platform as well as electronic...
Article
Full-text available
In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of tools allowing users to store, search and analyze the data, to perform similarity searches in large...
Article
Full-text available
Chemoinformatics approaches open new opportunities or computer-aided design of new efficient metal binders. Here, we demonstrate performances of ISIDA and COMET software tools to predict stability constants (log K) of the metal ion/organic ligand complexes in solution and to design in silico new molecules possessing desirable properties. The predic...
Article
A novel class of hydrophobic ionic liquids based on quaternary ammonium cation and bearing phosphoryl groups was synthesized. The preliminary results of U(VI) extraction from aqueous solution into the ionic liquid are presented.
Article
Full-text available
ISIDA (In Silico Design and Data Analysis) software have been used for computer‐aided molecular design of novel monoamides that efficiently extract U(VI). A set of available experimental uranyl partition coefficients (logD) in a water/toluene system for 19 monoamides has been used in order to establish quantitative relationships between the structu...
Article
A new series of the cone-shaped tetraalkoxycalix[4]arenes substituted at the wide rim with four phosphomethyl groups have been synthesized by the Arbuzov, Michaelis–Becker and Aterthon–Todd reactions of the chloromethyl or phenylhydrophosphinylmethylcalix[4]arenes. Their binding properties towards Eu3+ and Am3+ cations were investigated by the liqu...
Article
New calix[4]arene phosphoryl derivatives have been synthesized, starting from a calix[4]arene (cone conformer) bearing four P(O)–H functional groups at the wide rim as synthon. Their binding properties towards trivalent lanthanide and actinide cations are investigated by complexation studies in methanol, and liquid–liquid extraction studies. The ca...

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