Journal of Thermal Analysis and Calorimetry
Volume/Issue:
Volume 95: Issue 3
The effect of m -alkoxyphenol compounds on the Chromobacterium violaceum respiration metabolic rate
Microcalorimetric and theoretical investigations
Authors:
M. Basheer Universidade Estadual de Campinas Instituto de Química Caixa Postal 6154 13084-971 Campinas SP Brasil

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Denise Oliveira Universidade Estadual de Campinas Instituto de Química Caixa Postal 6154 13084-971 Campinas SP Brasil

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P. Volpe Universidade Estadual de Campinas Instituto de Química Caixa Postal 6154 13084-971 Campinas SP Brasil

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, and
C. Airoldi Universidade Estadual de Campinas Instituto de Química Caixa Postal 6154 13084-971 Campinas SP Brasil

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Pages:
929–935
Online Publication Date:
20 Sep 2008
Publication Date:
01 Mar 2009
Article Category:
Research Article
DOI:
https://doi.org/10.1007/s10973-007-8706-3
Keywords:
m-alkoxyphenols; biological activity; chemometric analysis; C. violaceum; microcalorimetry; theoretical methods
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Abstract  

A structure-activity relationship study (SAR) was applied to correlate the biological activities of m-alkoxyphenol compounds on Chromobacterium violaceum respiration with chemical structure properties. The biological activities of these compounds on metabolism rates were obtained through microcalorimetry. The calculations to estimate several physicochemical properties were carried out at the semi-empirical AM1 and ab initio DFT levels using the CEP-31G basis set and were parameterized using the continuum-solvation model COSMO for solvent contribution. m-alkoxyphenols properties were evaluated by chemometric analyses to carry out a correlation between the physicochemical properties and their biological effects. These compound effects increase with lateral hydrocarbon chain length, volume, dipole moment, proton affinity, energies of HOMO and LUMO, partition coefficient and enthalpy of formation and decrease with solvent effects and ionization enthalpy.

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Cover Journal of Thermal Analysis and Calorimetry
Journal of Thermal Analysis and Calorimetry
Print ISSN:
1388-6150
Online ISSN:
1572-8943

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Journal of Thermal Analysis and Calorimetry
Language English
Size A4
Year of
Foundation		 1969
Volumes
per Year		 1
Issues
per Year		 24
Founder Akadémiai Kiadó
Founder's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
Publisher Akadémiai Kiadó
Springer Nature Switzerland AG
Publisher's
Address		 H-1117 Budapest, Hungary 1516 Budapest, PO Box 245.
CH-6330 Cham, Switzerland Gewerbestrasse 11.
Responsible
Publisher		 Chief Executive Officer, Akadémiai Kiadó
ISSN 1388-6150 (Print)
ISSN 1588-2926 (Online)

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