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2014 Vol 12 # 1

Confined set of H-bonded heteroassociates of m
1Cyt·m1Thy: quantum-mechanical study

A.M. Glushenkov1, D.M. Hovorun1,2

1 Institute of High Technologies, Taras Shevchenko National University of Kyiv
2, Hlushkova Ave, Kyiv, 03022, Ukraine

2 Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine
150, Zabolotnoho Str., Kyiv, 03680, Ukraine

Summary. For the first time on the quantum-mechanical theory level MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) in vacuo was shown that complete family of  m1Cyt·m1Thy base pairs, which are stabilized by specific intermolecular contacts, counts 51 structure in diapason of relative Gibbs energies 0÷45.86 kcal/mol under normal conditions. Global energy minimum corresponds to T-structure associate which is stabilized by two intermolecular H-bonds N4H...O4, C1H...O2 and two van-der-Waals contacts C4...N3, N1...O2. It’s shown that short Watson-Crick base pair of m1Cyt·m1Thy which is responsive for creation of transversion has relative Gibbs energy of 0.82 kcal/mol. Performed exhaustive analysys of  basic physico-chemical properties of intermolecular, especially weak CH...O/N, H-bonds.

Keywords: nucleic base, nucleic base pairs, non-canonical base pairs, heteroassociate, cytosine, 1-methylcytosine, thymine, 1-methylthymine.

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Synthesis and antimicrobial activity of water-insoluble ionic liquids based on 1-alkyl-3-methylimidazolium cation

D.M. Hodyna, L.A. Metelytsia, V.I. Parkhomenko, S.P. Rogalsky

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

Summary. Water-insoluble Ionic liquids based on 1-alkyl-3-methylimidazolium cation comprising Ń6, Ń8, Ń12 and Ń16 alkyl radicals and tetrafluoroborate anion have been synthesized. The antimicrobial activity of ionic liquids was investigated against test cultures, Staphylococcus aureus (ATCC-25923), Escherichia coli (ATCC-25922), Pseudomonas aeruginosa (ATCC-27853), Candida albicans (M 885 ATCC 10231) and clinical isolates, Candida albicans, Candida glabrata and Candida krusei. It was found that 1-dodecyl-3-methylimidazolium tetrafluoroborate possesses highest activity against bacteria and fungi in a concentration of 1.0 %, while the salt with 1-hexyl-3-methylimidazolium cation didn’t indicate any antimicrobial activity. The ionic liquid with 1-octyl-3-methylimidazolium cation showed selective antifungal activity.

Keywords: ionic liquids, 1-alkyl-3-methylimidazolium tetrafluoroborate, biocides, antimicrobial activity.

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Derivatives of tetrazolo[1,5-c]quinazolines as novel protein kinase CK2 inhibitors

S.A. Starosyla
1, M.V. Protopopov1, O.Iu. Voskoboinik3, I.S. Nosulenko3, L.M. Antypenko3, O.M. Antypenko3, I.M. Fesun2, S.I. Kovalenko3, S.M. Yarmoluk2

1 Taras Shevchenko Kyiv National University
60, Volodymirska Str., Kyiv, 01601, Ukraine

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

3 Zaporizhzhya State Medical University
26, Mayakovsky Ave., Zaporizhzhya, 69035, Ukraine

Summary. The search of CK2 inhibitors was performed by using virtual screening approach and in vitro kinase assay. We have found 2 compounds inhibiting protein kinase in micromolar range. The most active compound was N-(6-methoxybenzo[d]thiazol-2-yl)-2-(tetrazolo[1,5-c]quinazolin-5-ylthio)acetamide (˛Ń50=4,9 µM). Binding mode for tested inhibitors with CK2 ATP-binding site has been proposed.

Keywords: protein kinase CK2, receptor-based docking, inhibitor.

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Synthesis of 8-hydroxymethyl and 8-alkoxymethyl 7-hydroxyisoflavone derivatives

G.P. Mrug1, M.S. Frasinyuk1, V.P. Khilya2

1 Institute of Bioorganic and Petroleum Chemistry, NAS of Ukraine
1, Murmanska Str., Kyiv, 02094, Ukraine

2 Taras Shevchenko Kyiv National University
64, Volodymirska Str., Kyiv, 01033, Ukraine

Summary. Interaction of natural isoflavone Mannich bases with acetic anhydride were synthesized 7-acetoxy-8-acetoxymethyl isoflavones. Alcoholysis of the diacetoxyisoflavones lead to the formation of 8-alkoxymethyl-7-hydroxyisoflavones instead expected 7-hydroxy-8-hydroxymethyl isoflavones. The last compounds were synthesized under hydrolysis of diacetates in dioxane-water medium at the presence of mineral acid.

Keywords: isoflavone, Mannichbase, deacylation, 7-hydroxy-8-hydroxymethyl isoflavone.

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Molecular logic of the spontaneous point mutagenesis: variation on a theme…

O.O. Brovarets’1,2, D.M. Hovorun1,2

1 Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, NAS of Ukraine
150, Zabolotnoho Str., Kyiv, 03680, Ukraine

2 Department of Molecular Biotechnology and Bioinformatics, Institute of High Technologies, Taras Shevchenko National University of Kyiv
2-h, Akademika Hlushkova Ave., Kyiv, 03022, Ukraine

Summary. For the first time it was formulated a number of basic physico-chemical principles that define the microstructural nature of the origin of the spontaneous point incorporation and replication errors at the DNA biosynthesis. The authors insist that these principles can be applied without any restrictions to the processes that determine the precision of the protein synthesis. Perspectives for the further investigations are outlined.

Keywords: spontaneous point mutagenesis, DNA replication, incorporation errors, replication errors, protein synthesis.

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The research of essential oil’s chemical composition in species of genus Cupressus L., growing in Crimean south coast

N.Yu. Marchuk

Nikitskiy Botanical Garden – National Scientific Centre
Nikita, AR Crimea, Ukraine

Summary. The study revealed the qualitative composition and quantitative content of essential oils from needles of 10 species of Cupressus L., growing on the Southern Coast of the Crimea. Needles of Cupressus arizonica Green can be recommended as a potential raw material for producing high-quality essential oils.

Keywords: Cupressus L., essential oil, terpenoids.

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Synthesis of 4-amino-3,4-dihydro-1-benzoxepin-5(2H)-ones

O.V. Borovykov, S.S. Lukashov, S.M. Yarmoluk

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

Summary. An efficient synthesis of 4-amino-3,4-dihydro-1-benzoxepin-5(2H)-ones has been developed. 4-Amino-3,4-dihydro-1-benzoxepin-5(2H)-ones were prepared by the reaction of 3,4-dihydro-1-benzoxepin-5(2H)-one oximes with benzenesulphonyl chloride in the Neber rearrangement conditions.

Keywords: 4-amino-3,4-dihydro-1-benzoxepin-5(2H)-ones, 3,4-dihydro-2H-1,6-benzoxazocin-5(6H)-one, 3,4-di-hydro-1-benzoxepin-5(2H)-one O-(phenylsulphonyl)-oxime.

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