Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds

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We constructed a predictive model of the total deactivation rate constant (kt) of singlet oxygen by heterocyclic compounds that are widespread in biological systems and participate in highly relevant biologic functions related with photochemical processes, by means of quantitative structure-property...

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Detalles Bibliográficos
Autor principal: Mercader, A.G
Otros Autores: Duchowicz, P.R, Fernández, F.M, Castro, E.A, Cabrerizo, F.M, Thomas, A.H
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2009
Acceso en línea:Registro en Scopus
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Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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024 7 |2 cas  |a folic acid, 59-30-3, 6484-89-5; histamine, 51-45-6, 56-92-8, 93443-21-1; pterin derivative, 948-60-7; Heterocyclic Compounds; Singlet Oxygen, 17778-80-2 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
030 |a JMGMF 
100 1 |a Mercader, A.G. 
245 1 0 |a Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds 
260 |c 2009 
270 1 0 |m Mercader, A.G.; Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), División Química Teórica, Diag. 113 y 64, Sucursal 4, C.C. 16, 1900 La Plata, Argentina; email: amercader@inifta.unlp.edu.ar 
506 |2 openaire  |e Política editorial 
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504 |a Mercader, A.G., Duchowicz, P.R., Fernández, F.M., Castro, E.A., Wolcan, E., QSPR study of solvent quenching of the 5D0 →7F2 emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3, 5-octanedionate)3 (2008) Chem. Phys. Lett., 462, pp. 352-357 
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520 3 |a We constructed a predictive model of the total deactivation rate constant (kt) of singlet oxygen by heterocyclic compounds that are widespread in biological systems and participate in highly relevant biologic functions related with photochemical processes, by means of quantitative structure-property relationships (QSPR). The study of the reactivity of singlet oxygen with biomolecules provides their antioxidant capability, and the determination of the rate constants allows evaluation of the efficiencies of these processes. Our optimal linear model based on 41 molecular structures, which have not been used previously in a QSPR study, consists of six variables, selected from more than thousand geometrical, topological, quantum-mechanical and electronic types of molecular descriptors. Our recently developed strategy to determine the optimal number of descriptors in model is successfully applied. As a practical application of our QSPR model we estimated the unknown kt of several heterocyclic compounds that are of particular interest for further experimental studies in our research group. © 2009 Elsevier Inc. All rights reserved.  |l eng 
536 |a Detalles de la financiación: National Council for Scientific Research 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas 
536 |a Detalles de la financiación: This work is supported by the National Council for Scientific and Technological Research (CONICET). 
593 |a Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), División Química Teórica, Diag. 113 y 64, Sucursal 4, C.C. 16, 1900 La Plata, Argentina 
593 |a Centro de Investigaciones en Hidratos de Carbono (CIHIDECAR-CONICET), Departamento de Química Orgánica, Facultad de Ciencias Exactas y Naturales, Pabellon 2, 3p, Ciudad Universitaria, 1428 Buenos Aires, Argentina 
690 1 0 |a ENHANCED REPLACEMENT METHOD 
690 1 0 |a GENETIC ALGORITHM 
690 1 0 |a HETEROCYCLES 
690 1 0 |a QSPR 
690 1 0 |a SINGLET OXYGEN 
690 1 0 |a BIOLOGIC FUNCTIONS 
690 1 0 |a DEACTIVATION RATE 
690 1 0 |a DESCRIPTORS 
690 1 0 |a ENHANCED REPLACEMENT METHOD 
690 1 0 |a EXPERIMENTAL STUDIES 
690 1 0 |a HETEROCYCLES 
690 1 0 |a HETEROCYCLIC COMPOUND 
690 1 0 |a MOLECULAR DESCRIPTORS 
690 1 0 |a OPTIMAL LINEAR MODEL 
690 1 0 |a OPTIMAL NUMBER 
690 1 0 |a PHOTOCHEMICAL PROCESS 
690 1 0 |a PREDICTIVE MODELING 
690 1 0 |a PREDICTIVE MODELS 
690 1 0 |a QSPR 
690 1 0 |a QSPR MODEL 
690 1 0 |a QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS 
690 1 0 |a QUANTUM MECHANICAL 
690 1 0 |a RESEARCH GROUPS 
690 1 0 |a SINGLET OXYGEN 
690 1 0 |a BIOLOGICAL SYSTEMS 
690 1 0 |a MOLECULAR BIOLOGY 
690 1 0 |a OXYGEN 
690 1 0 |a SULFUR COMPOUNDS 
690 1 0 |a RATE CONSTANTS 
690 1 0 |a FOLIC ACID 
690 1 0 |a HETEROCYCLIC COMPOUND 
690 1 0 |a HISTAMINE 
690 1 0 |a INDOLE DERIVATIVE 
690 1 0 |a OXAZOLE DERIVATIVE 
690 1 0 |a PTERIN DERIVATIVE 
690 1 0 |a PYRIDINIUM DERIVATIVE 
690 1 0 |a PYRROLE DERIVATIVE 
690 1 0 |a QUINOLINE DERIVATIVE 
690 1 0 |a SINGLET OXYGEN 
690 1 0 |a ARTICLE 
690 1 0 |a GENETIC ALGORITHM 
690 1 0 |a MATHEMATICAL MODEL 
690 1 0 |a MOLECULAR INTERACTION 
690 1 0 |a MOLECULAR MODEL 
690 1 0 |a MOLECULE 
690 1 0 |a PHOTOCHEMISTRY 
690 1 0 |a PREDICTION 
690 1 0 |a PRIORITY JOURNAL 
690 1 0 |a QUANTITATIVE STRUCTURE PROPERTY RELATION 
690 1 0 |a QUANTUM MECHANICS 
690 1 0 |a HETEROCYCLIC COMPOUNDS 
690 1 0 |a MODELS, CHEMICAL 
690 1 0 |a QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP 
690 1 0 |a SINGLET OXYGEN 
700 1 |a Duchowicz, P.R. 
700 1 |a Fernández, F.M. 
700 1 |a Castro, E.A. 
700 1 |a Cabrerizo, F.M. 
700 1 |a Thomas, A.H. 
773 0 |d 2009  |g v. 28  |h pp. 12-19  |k n. 1  |p J. Mol. Graph. Model.  |x 10933263  |t Journal of Molecular Graphics and Modelling 
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856 4 0 |u https://doi.org/10.1016/j.jmgm.2009.03.002  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_10933263_v28_n1_p12_Mercader  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10933263_v28_n1_p12_Mercader  |y Registro en la Biblioteca Digital 
961 |a paper_10933263_v28_n1_p12_Mercader  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
999 |c 69576 

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