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Int. J. Mol. Sci., Volume 7, Issue 2 (February 2006), Pages 35-70

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Research

Open AccessArticle Theoretical Study of the Diastereofacial Isomers of Aldrin and Dieldrin
Int. J. Mol. Sci. 2006, 7(2), 35-46; doi:10.3390/i7020035
Received: 1 October 2005 / Accepted: 1 February 2006 / Published: 1 February 2006
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Abstract
The Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene givesaldrin but theoretically three other diastereofacial isomers are possible. On oxidation theseisomers can generate eight adducts one of which is known as dieldrin. All these, as well asthe corresponding reactions with hexafluorocyclopenadiene were studied by semiempirical(AM1
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The Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene givesaldrin but theoretically three other diastereofacial isomers are possible. On oxidation theseisomers can generate eight adducts one of which is known as dieldrin. All these, as well asthe corresponding reactions with hexafluorocyclopenadiene were studied by semiempirical(AM1 and PM3) and hybrid density functional (B3LYP) methods. Besides the energy levels,the transition states were calculated for the reactions leading to the diastereofacial isomers ofaldrin, which indicate that aldrin is the favored product of the reaction both fromthermodynamic and kinetic point of view. Full article
Open AccessArticle Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach
Int. J. Mol. Sci. 2006, 7(2), 47-58; doi:10.3390/i7020047
Received: 24 November 2005 / Accepted: 17 February 2006 / Published: 28 February 2006
Cited by 6 | PDF Full-text (84 KB) | HTML Full-text | XML Full-text
Abstract
Correlation for estimation of the aqueous solubility (logSw) of chlorinatedhydrocarbons molecules is proposed. The MCI based quantitative structure-propertyrelationship (QSPR) model proposed is predictive and requires only three connectivityindices in the calculation. The correlation equation obtained which is based on a training setof 50
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Correlation for estimation of the aqueous solubility (logSw) of chlorinatedhydrocarbons molecules is proposed. The MCI based quantitative structure-propertyrelationship (QSPR) model proposed is predictive and requires only three connectivityindices in the calculation. The correlation equation obtained which is based on a training setof 50 chlorinated hydrocarbons has a correlation coefficient of 0.9670 and a standard errorof 0.44 log10 units. Application of the developed model to a testing set of 73 chlorinatedhydrocarbons demonstrates that the new model is reliable with good predictive accuracy andsimple formulation. Besides, the model does not require any experimental physicochemicalproperties in the calculation, so it is easy to apply, especially in cases where it isinconvenient or impossible to measure the physicochemical properties. Full article
Open AccessArticle Downregulation of the Expression of GLUT1 Plays a Role in Apoptosis Induced by Sodium Butyrate in HT-29 Cell Line
Int. J. Mol. Sci. 2006, 7(2), 59-70; doi:10.3390/i7020059
Received: 11 November 2005 / Accepted: 24 January 2006 / Published: 28 February 2006
Cited by 3 | PDF Full-text (169 KB) | HTML Full-text | XML Full-text
Abstract
The regulation of glucose and sodium butyrate transporters(glucose transporter1-5 and Monocarboxylate transporter 1) and their relationship with cell apoptosis induced bysodium butyrate in colonic caner cell line HT-29 were studied. Cell apoptosis was detectedby flow cytometric assay. The expression of MCT1 and GLUT1-5
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The regulation of glucose and sodium butyrate transporters(glucose transporter1-5 and Monocarboxylate transporter 1) and their relationship with cell apoptosis induced bysodium butyrate in colonic caner cell line HT-29 were studied. Cell apoptosis was detectedby flow cytometric assay. The expression of MCT1 and GLUT1-5 mRNA were detected byRT-PCR and the uptake of glucose was detected using 2-deoxy-[3H]glucose. The expressionof bax and bcl-x/l were detected by westernblot assay. We found that sodium butyrateinduced apoptosis in HT-29 cell line. The expression of GLUT1 mRNA, bcl-x/l, as well theuptake of glucose was inhibited by sodium butyrate. The expression of MCT1 and GLUT2,GLUT3, GLUT5 was not regulated by sodium butyrate. However, the concentration ofglucose had positive correlation with the expression of bcl-x/l protein and negativecorrelation with the apoptosis induced by sodium butyrate. All the results suggested thatdownregulation of the expression of GLUT1 was associated with the apoptosis induced bysodium butyrate in HT-29 cell line. Full article

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