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2011 Vol IX #1

The 2-deoxy-D-ribopyranose molecule exhaustive quantum-mechanical conformational analysis

.Yu. Nikolaienko1, L.. Bulavin1, D.M. Hovorun2,3

1 National Taras Shevchenko University of Kyiv
4 Hlushkova Ave., Kyiv, 03022, Ukraine

2 Institute of Molecular Biology and Genetics, NAS of Ukraine
150 Zabolotny Str., Kyiv, 03680, Ukraine

3 Institute of High Technologies of Taras Shevchenko Kyiv National University
2 Hlushkova Ave., build. 5, Kyiv, 03127, Ukraine

Summary. The exhaustive conformational analysis of the (3S,4R)-3,4,5-trihydroxypentanal, the aldehydo (linear) form of the biologically important 2-deoxy-D-ribose molecule, has been performed at the MP2/6-311++G(d,p)//DFT B3LYP/6-31G(d,p) theory level. As many as 670 its conformations with relative Gibbs energies under standard conditions lying within 0÷11,4 kcal/mole have been revealed. The heights of the energetic barriers for the interconversion of 2-deoxy-D-ribose from its linear form into furanose (29,5 kcal/mole for α- and 28,1 kcal/mole for β-anomere) and pyranose (39,1 kcal/mole for α- and 30,7 kcal/mole for β-anomere) forms in gas phase are calculated and the importance of tunneling corrections in this processes is demonstrated. Effective atomic charges obtained by the Merz-Kollman method and averaged over all possible conformations of the molecule are shown to reproduce its dipole moment satisfactory. Linear correlation between the intramolecular dihydrogen bond energy EHB and the electron charge density ρcp at the (3,-1)-type critical point at the bond path in the form of EHB[kcal/mol]=219ρcp[a.u.]-0,43 has been established.

Keywords: (3S,4R)-3,4,5-trihydroxypentanal, 2-deoxy-D-ribose, conformational analysis, anomerization reaction, atomic charges, dihydrogen bonds.

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Intramolecular Van der Waals contacts in conformers of low-molecular models of 2′-deoxyribopolynucleotide sugar-phosphate frame: analysis of electron density topology

I.S. Voiteshenko1, R.O. Zhurakivsky2, L.A. Bulavin1, D.M. Hovorun2,3

1 National Taras Shevchenko University of Kyiv
4 Hlushkova Ave., Kyiv, 03022, Ukraine

2 Institute of Molecular Biology and Genetics, NAS of Ukraine
150 Zabolotny Str., Kyiv, 03680, Ukraine

3 Institute of High Technologies of Taras Shevchenko Kyiv National University
2 Hlushkova Ave., build. 5, Kyiv, 03127, Ukraine

Summary. First it was found 469 intramolecular Van der Waals contacts of type O...O (408), C...O (37), O...P (5) and O...Na+ (19), which stabilize some of the 2677 investigated conformer of low-molecular models of 2′-deoxyribopolynucleotide sugar-phosphate backbone, using the method of analysis of electron density topology at the levels of theory DFT B3LYP/6-31++ G(d, p) and DFT B3LYP/6-31G (d,p). It is presented their electron-topological, energy and geometry characteristics.

Keywords: intramolecular Van der Waals contacts, model bisugar-phosphate residual, quantum-chemical research, analysis of electron density topology.

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Technology for producing Escherichia coli enterotoxin in a production environment

Yu.S. Sukharev

Kharkov State Zooveterinary Academy
Malaya Danylivka, Dergachevsky district, Kharkov region, 62341, Ukraine

Summary. First worked out technology of receipt of enterotoxins of Escherichia coli in productive terms, suitable for the mass biofactory production of anatoxins. Hightoxigenic stamms producers of heat-stability and heat-lability enterotoxins are used, the optimal parameters of their cultivation, stimulation of synthesis of toxins and detoxications of enterotoxins are certain. Advantages of technology is minimization of number of operations and their duration; automation of cultivation, control and correction of him the separate stages. Receipt anatoxins are offered for using as immunizing preparations for creation of antitoxic immunity at a prophylaxis and treatment of colibacterios of agricultural animals.

Keywords: Escherichia coli, enterotoxins, detoxification, toxoids.

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Influence of cholesterol and its esters on skin penetration in vivo and in vitro in rats and mice

I. Kravchenko1,2, Yu. Boyko2, N. Novikova1, . Egorova1,2, S. Andronati1,2

1 AV Bogatsky Physico-Chemical Institute of NAS of Ukraine
86 Lyustdorfska doroga, Odessa, 65080, Ukraine

2 Odesa National University, Department of Pharmaceutical Chemistry
2 Dvoryanska str., Odessa, 65082, Ukraine

Summary. Major lipids are ceramides, cholesterol and free fatty acids whose stratum corneum lipid matrix plays a key role in mammalian skin barrier function. The effect of the cholesterol esters on the penetration of the stratum corneum in vivo and in vitro were studied in the corazol test in vivo and in vitro in rats and mice and the effect of cholesterol esters on the fluidity of the liposome's lecithin were studied by the fluorometric method. This study shows that inclusion of cholesterol esters to this transdermal delivery system (TDS) increased the permeability of the stratum corneum for 7-brom-5-(2'-chlor)phenyl-1,2-dihydro-3H-1,4-benzodiazepine-2-on. Cholesterol esters inclusion to the liposomes increased their fluidity. Thus cholesterol esters can be effective enhancers for transdermal delivery.

Keywords: cholesterol esters, transdermal, liposomes, skin, in vitro, in vivo.

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The dynamics of essential oils composition and content in the needles and cones of Cupressus arizonica Greene during vegetation

N.Yu. Marchuk, B.A. Vinogradov, V.N. Ezhov

Nikitsky Botanical Gardens National Scientific Center of the National Academy of Agrarian Sciences of Ukraine
Nikita, Yalta, Crimea, 98648, Ukraine

Summary. Dynamics of essential oil content in needles and cones of Cupressus arizonica Greene, growing on the Southern Coast of the Crimea, has been studied. The main constituents of the needles oil were umbellulone (12 %), cis-muurola-4(14),5-diene (12 %), α-pinene (7,3 %), limonene (5,9 %), α-acorenol (5,9 %), cis-murrola-3,5-diene (5,3 %) and terpinen-4-ol (4,3 %). Major components of the cones oil were α-pinene (66,9 %), myrcene (12 %), β-pinene (4,9 %) and limonene (4,6 %).

Keywords: Cupressus arizonica, essential oil, α-pinene, umbellulone, limonene.

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The antimicrobial influence of preparations nanoparticles metals of microflora foodstuff

V.V. Olishevsky, A.I. Marinin, Yu.O. Dashkovsky, S.V. Tkachenko, O.B. Shcherbakov

National University of Food Technologies
68 Volodymirska Str., Kyiv, 01601, Ukraine

Summary. The antimicrobial action of preparations nanoparticles metals (PNM) Ag, Au, CeO2 in low concentration (0,5-7,5 mg/l) on pure growths of microorganisms Escherichia coli, Bacillus subtilis and Saccharomyces cerevisiae is defined. The augmentation at one-two order of the antimicrobial action PNM Ag is positioned, at addition PNM Au on pure growths of microorganisms (. subtilis, S. cerevisiae). Established long-term antimicrobial effect on the microflora PNM Ag unpasteurized beer, such as a decrease of 16 % of bacterial and yeast microflora of 41 % over 504 h (21 day) exposure.

Keywords: preparations nanoparticles metals, zeta-potential, the antimicrobial properties, contaminating a microflora, not pasteurized beer.

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Supramolecular complex of the triterpene glycoside hederasaponin C and sildenafil citrate

L.A. Yakovishin, I.R. Yarovoy, D.Yu. Belash

Sevastopol National Technical University
University Str., 33, Sevastopol, 99053, Ukraine

Summary. Supramolecular complex of the triterpene glycoside hederasaponin C (hederagenin 3--α-L-rhamnopyranosyl-(12)--α-L-arabinopyranosyl-28--α-L-rhamnopyranosyl-(14)--β-D-glucopyranosyl-(16)--β-D-glucopyranoside) with sildenafil citrate is received for the first time. The complexation is confirmed by IR- and UV-spectroscopy. The glycoside form complex with sildenafil citrate in a 1:1 molar ratio. The ichtyotoxic activity of the supramolecular complex was investigated on Poecilia reticulata.

Keywords: hederasaponin C, sildenafil citrate, supramolecular complex, UV-spectroscopy, IR-spectroscopy, Poecilia reticulata, ichtyotoxic activity.

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Predicting of fibrinogen βN-domain conformation by computer modeling and limited proteolysis

V.O. Chernyshenko1,2, G.P. Volynets1,3

1 Taras Shevchenko National University of Kyiv
64 Volodymyrska Str., Kyiv, 01601, Ukraine

2 Palladin Institute of Biochemistry, NAS of Ukraine
9 Leontovicha Str., Kyiv, 01601, Ukraine

3 Institute of Molecular Biology and Genetics, NAS of Ukraine
150 Zabolotny Str., Kyiv, 03680, Ukraine

Summary. Using computer modeling server I-TASSER some models of fibrinogen (Bβ1-60) and desAB fibrin (Bβ15-60) fragments were predicted. According to the kinetics of limited proteolysis of Bβ42-43 peptide bond one model for fibrinogen and other for desAB fibrin BβN-domains were selected as the most probable.

Keywords: fibrinogen, fibrin, βN-domain, kinetics, limited proteolysis, computer modeling.

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Synthesis and antitumor activity study of new azolopyrimidine derivatives

O.P. Kozachenko, O.V. Shablykin, V.S. Brovarets

Institute of Bioorganic and Petroleum Chemistry, NAS of Ukraine
1 Murmanska Str., Kyiv, 02660, Ukraine

Summary. New condensed derivatives of pyrimidine 6,9-dihydro-1-purin-6-ones, oxazolo[5,4-d]pyrimidines, pyrazolo[1,5-]pyrimidines, oxazolo[4,5-]pyrazolo[1,5-]pyrimidines, 7,8-dihydroimidazo[1,2-][1,3]thiazolo[4,5-]pyrimidines and 7,8-dihydroimidazo[1,2-][1,3]oxazolo[4,5-]pyrimidines synthesized. Anticancer activity of the substances and its synthetic precursors was established.

Keywords: azolopyrimidines, purines, antitumor activity.

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Solution phase combinatorial synthesis of a diverse library of 2-aminopyrimidinones and their 6-aza-analogs

M.O. Chekanov, S.S. Tarnavskiy, A.R. Synyugin, S.M. Yarmoluk

Institute of Molecular Biology and Genetics, NAS of Ukraine
150, Zabolotnoho Str., Kyiv, 03680, Ukraine

Summary. The solution-phase synthesis of a 150-member library of 2-aminopyrimidinones and their 6-aza-analogs is described. The key intermediates for library generation, S-methylpyrimidinones and S-methyl-6-aza-pyrimidinones, were easily prepared using typical procedures, and subsequent nucleophilic aromatic substitution with various amines was carried out under standardized conditions with high yields.

Keywords: pyrimidines, azapyrimidines, protein kinase inhibitors, arylation, thioazauracils, S-methylpyrimidinones.

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The modification of 4
-aminochinazoline and 3-carbethoxy-4-aminoquinoline derivatives by glycosylation for improving their solubility and inhibitory activity toward protein kinase CK2

V.M. Sapelkin1, V.O. Kuryanov2, O.V. Ostrynska1, T.O. Chupahina2, U.S. Pryskoka2, A.G. Golub1, A.P. Kukharenko1, V.Ya. Chyrva2, V.G. Bdzhola1, S.M. Yarmoluk1

1 Institute of Molecular Biology and Genetics, NAS of Ukraine
150, Zabolotnogo Str., Kyiv, 03680, Ukraine

2 Taurida National V.I. Vernadsky University
4, Academician Vernadsky Ave., Simferopol, Crimean Autonomous Republic, 95007, Ukraine

Summary. In order to increase activity and solubility of CK2 inhibitors discovered previously, a number of derivatives of 4-aminoquinoline and 3-carbetoxy-4-aminoquinozaline with acetamidoglucozide moiety have been synthesized. The most active compound, N-{4,5-dihydroxy-6-hydroxymethyl-2-[3-(2-p-tolyl-quinazolin-4-ylamino)-phenoxy]-tetrahydropyran-3-yl}-acetamide, inhibits CK2 with IC50 value 2 M.

Keywords: quinolines, quinozalines, CK2 inhibitors, acetamidoglucose derivatives.

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