Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
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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todo:paper_10933263_v28_n1_p12_Mercader2023-10-03T16:04:59Z Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds Mercader, A.G. Duchowicz, P.R. Fernández, F.M. Castro, E.A. Cabrerizo, F.M. Thomas, A.H. Enhanced replacement method Genetic algorithm Heterocycles QSPR Singlet oxygen Biologic functions Deactivation rate Descriptors Enhanced replacement method Experimental studies Heterocycles Heterocyclic compound Molecular descriptors Optimal linear model Optimal number Photochemical process Predictive modeling Predictive models QSPR QSPR model Quantitative structure property relationships Quantum mechanical Research groups Singlet oxygen Biological systems Molecular biology Oxygen Sulfur compounds Rate constants folic acid heterocyclic compound histamine indole derivative oxazole derivative pterin derivative pyridinium derivative pyrrole derivative quinoline derivative singlet oxygen article genetic algorithm mathematical model molecular interaction molecular model molecule photochemistry prediction priority journal quantitative structure property relation quantum mechanics Heterocyclic Compounds Models, Chemical Quantitative Structure-Activity Relationship Singlet Oxygen 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10933263_v28_n1_p12_Mercader |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Enhanced replacement method Genetic algorithm Heterocycles QSPR Singlet oxygen Biologic functions Deactivation rate Descriptors Enhanced replacement method Experimental studies Heterocycles Heterocyclic compound Molecular descriptors Optimal linear model Optimal number Photochemical process Predictive modeling Predictive models QSPR QSPR model Quantitative structure property relationships Quantum mechanical Research groups Singlet oxygen Biological systems Molecular biology Oxygen Sulfur compounds Rate constants folic acid heterocyclic compound histamine indole derivative oxazole derivative pterin derivative pyridinium derivative pyrrole derivative quinoline derivative singlet oxygen article genetic algorithm mathematical model molecular interaction molecular model molecule photochemistry prediction priority journal quantitative structure property relation quantum mechanics Heterocyclic Compounds Models, Chemical Quantitative Structure-Activity Relationship Singlet Oxygen |
| spellingShingle |
Enhanced replacement method Genetic algorithm Heterocycles QSPR Singlet oxygen Biologic functions Deactivation rate Descriptors Enhanced replacement method Experimental studies Heterocycles Heterocyclic compound Molecular descriptors Optimal linear model Optimal number Photochemical process Predictive modeling Predictive models QSPR QSPR model Quantitative structure property relationships Quantum mechanical Research groups Singlet oxygen Biological systems Molecular biology Oxygen Sulfur compounds Rate constants folic acid heterocyclic compound histamine indole derivative oxazole derivative pterin derivative pyridinium derivative pyrrole derivative quinoline derivative singlet oxygen article genetic algorithm mathematical model molecular interaction molecular model molecule photochemistry prediction priority journal quantitative structure property relation quantum mechanics Heterocyclic Compounds Models, Chemical Quantitative Structure-Activity Relationship Singlet Oxygen Mercader, A.G. Duchowicz, P.R. Fernández, F.M. Castro, E.A. Cabrerizo, F.M. Thomas, A.H. Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| topic_facet |
Enhanced replacement method Genetic algorithm Heterocycles QSPR Singlet oxygen Biologic functions Deactivation rate Descriptors Enhanced replacement method Experimental studies Heterocycles Heterocyclic compound Molecular descriptors Optimal linear model Optimal number Photochemical process Predictive modeling Predictive models QSPR QSPR model Quantitative structure property relationships Quantum mechanical Research groups Singlet oxygen Biological systems Molecular biology Oxygen Sulfur compounds Rate constants folic acid heterocyclic compound histamine indole derivative oxazole derivative pterin derivative pyridinium derivative pyrrole derivative quinoline derivative singlet oxygen article genetic algorithm mathematical model molecular interaction molecular model molecule photochemistry prediction priority journal quantitative structure property relation quantum mechanics Heterocyclic Compounds Models, Chemical Quantitative Structure-Activity Relationship Singlet Oxygen |
| description |
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. |
| format |
JOUR |
| author |
Mercader, A.G. Duchowicz, P.R. Fernández, F.M. Castro, E.A. Cabrerizo, F.M. Thomas, A.H. |
| author_facet |
Mercader, A.G. Duchowicz, P.R. Fernández, F.M. Castro, E.A. Cabrerizo, F.M. Thomas, A.H. |
| author_sort |
Mercader, A.G. |
| title |
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| title_short |
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| title_full |
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| title_fullStr |
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| title_full_unstemmed |
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| title_sort |
predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds |
| url |
http://hdl.handle.net/20.500.12110/paper_10933263_v28_n1_p12_Mercader |
| work_keys_str_mv |
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1807319250606489600 |