Sergey L Khursan

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Neurodegenerative diseases and inflammation are always linked to each other; therefore the elaboration of new chemical compounds, which interact with pharmacological targets involved into these two processes, can become one of ways of correction of these types of human CNS pathology. In the field of this problem the anti-inflammatory activity of ten 3-amino(More)
The effect of Lewis base (LB) in the domino reaction between methyl diazoacetate and methyl acrylate has been studied. This domino process is initialized by a [3+2]-cycloaddition reaction to generate 3H-pyrazoline followed by a subsequent 1,3-H shift reaction forming 1H-pyrazoline as the more stable isomer. The rate of the first step is not sensitive to the(More)
New 4a-quinopimaric acid derivatives were synthesized via a Diels–Alder reaction of levopimaric acid with 2-acetyl- or 2-(methoxycarbonyl)-1,4-benzoquinone and were characterized using elemental analysis and NMR spectroscopy. Thermodynamic and activation parameters of the Diels–Alder reactions of levopimaric acid and a model diene(More)
The model reaction of photoinduced donor-acceptor interaction in linked systems (dyads) has been used to study the comparative reactivity of a well-known anti-inflammatory drug, (S)-naproxen (NPX) and its (R)-isomer. (R)- or (S)-NPX in these dyads is linked to (S)-N-methylpyrrolidine (Pyr) using a linear or cyclic amino acid bridge (AA or CyAA), to give(More)
The acidities of 18 5,6-substituted uracils have been numerically estimated as pKa values in terms of three theoretical models. The first scheme includes the calculation of the gas-phase acidity of uracil with the G3MP2B3 method and taking into account the solvent effect using the polarizable continuum approximation PCM(SMD)-TPSS/aug-cc-pVTZ. The second(More)
A systematic theoretical study on conformational transformations of monosubstituted (ortho- and para-) aromatic nitroso oxides R-C6H4NOO was performed. The existence of two rotation axes enables two types of conformational transitions in substituted arylnitroso oxides: trans/cis (rotation around the N-O bond) and syn/anti (rotation around the C-N bond,(More)
The mechanism of the photooxidation of aromatic azides containing a substituent at one of the ortho positions (2,4-dimethoxyphenyl azide (1a) and 2-methyl-4-[(2E)-1-methylbut-2-en-1-yl]phenyl azide (1b)) was studied in acetonitrile. The electronic spectra and the kinetic regularities of the consumption of corresponding nitroso oxides, which are the reaction(More)
HOON might be an elusive intermediate of atmospheric photochemical reactions of HONO or recombination of the parent nitrene HN and molecular oxygen. However, no reliable data on HOON structure and stability are available, and the nature of the O-O bond is not well understood. In this study, we used high-level single- [CCSD(T) and, CCSDTQ] and multireference(More)
We have developed the convenient methods for synthesis of polyfluorosalicylic acids and their derivatives. For the first time the biological properties of polyfluorosalicylates were investigated in vitro (permeability through the biological membranes, COX-1 inhibitory action) and in vivo (anti-inflammatory, analgesic activities, acute toxicity). Molecular(More)
Relative stabilities of the N1/N3/О5/О6 anions of 42 substituted uracils in gas phase and aqueous solutions have been theoretically studied using approximation IEFPCM (SMD) - TPSS/aug-cc-pVTZ. The specific solvation of uracil and its anions has been simulated with the first hydrate shell made up with 5 water molecules. The nonspecific solvation has been(More)