Izvestiya of Saratov University.

Chemistry. Biology. Ecology

ISSN 1816-9775 (Print)
ISSN 2541-8971 (Online)


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Pankratov A. N., Tsivileva O. M., Drevko B. I., Nikitina V. E. Quantum Chemical Study and QSAR Properties of 3-Seleno- pentanediones-1,5 Aromatic Derivatives: Prerequisites for Inter­ action with the Carbohydrate-Binding Proteins. Izvestiya of Saratov University. Chemistry. Biology. Ecology, 2010, vol. 10, iss. 1, pp. 7-13. DOI: 10.18500/1816-9775-2010-10-1-7-13

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Quantum Chemical Study and QSAR Properties of 3-Seleno- pentanediones-1,5 Aromatic Derivatives: Prerequisites for Inter­ action with the Carbohydrate-Binding Proteins

Autors: 
Pankratov Alexei N., Saratov State University
Tsivileva O. M., Institute of Biochemistry and Physiology of Plants and Microorganisms of the Russian Academy of Sciences
Drevko B. I., Saratov State Agrarian University named after V.I. Vavilov.
Nikitina V E, Institute of Biochemistry and Physiology of Plants and Microorganisms of the Russian Academy of Sciences
Abstract: 

The role of spatial and electronic  structure, hydrophobic  properties and concentration of organoselenium compounds  on their interaction with fungal metabolites  - carbohydrate-binding proteins, extracellular lectins  of Lentinula edodes (shiitake mushroom) has  been consi­ dered. By  the hybrid density  functional theory  method at the B3LYP/6-31G(d,p) theory  level, spatial and electronic  structure of the 1,5-di(4-R-phenyl)-3-selenopentanediones-1,5 molecules  has  been studied. By  means  of the QSAR properties  evaluation by  the atomic- bonding-additive schemes, the distinct hydrophobicity  of these com­ pounds  has  been demonstrated. The theoretical characteristics  thus obtained have been used for interpreting the experimental data on the lectin activity  enhancement in the presence of 1,5-di(4-R-phenyi)- 3-selenopentanediones-1,5, as  well as  on the greatest efficiency  of ethoxy derivative.

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Received: 
02.11.2009
Accepted: 
10.01.2010
Published: 
25.02.2010
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