[id] => 83
[recorddate] => 2007:01:13:17:01:44
[lastupdate] => 2007:01:13:17:01:44
[type] => article
[place] => Cluj-Napoca, Romania
[subject] => chemistry - computational; chemistry - inorganic; chemistry - organic; informatics - models implementation; mathematics - modeling; medicine - informatics
[relatedworks] =>
• 0 (highest):
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[file] => ?f=83
[mime] => application/pdf
[size] => 116789
[pubname] => Clujul Medical
[pubinfo] => Editura Iuliu Hatieganu
[pubkey] => ISSN 1222-2119
[workinfo] => LXXIX(2): 204-209
[year] => 2006
[title] => Antioxidant efficacy of 3-indolyl derivates by complex information integration
[authors] => Sorana D. BOLBOACĂ, Claudia FILIP, Ştefan ŢIGAN, Lorentz JÄNTSCHI
[abstract] =>
The relationship between structure and antioxidant activity of eight 3-indolyl containing compounds was obtained by applying an original methodology, through complex information integration of compounds structure, by the use of Molecular Descriptors Family. The obtained models were evaluated and validated by means of correlation coefficients, cross-validation correlation coefficients, analysis of model stability, and comparison of the model with the best performing previous reported model by correlated correlation analysis. Antioxidant activity of 3-indolyl containing compounds is alike geometrical and topological and depend on the directly bonded hydrogen’s, the group electronegativity, the property potential and its inverse. Application of SAR methodology in modeling of antioxidant activity of 3-indolyl containing compounds offer exact models that allow understanding of the structure-activity relationship, an important step in discovering and characterization of new 3-indolyl compounds.
Rezumat:
Relaţia dintre structura şi activitatea antioxidantă a opt compuşi conţinând 3-indol a fost obţinută prin aplicarea unei metodologii originale, prin integrarea informaţiilor complexe a structurii compuşilor, folosind Familia Descriptorilor Moleculari. Modelele obţinute au fost evaluate şi validate prin studiul coeficienţilor de corelaţie, a coeficienţilor de corelaţie încrucişată, analiza stabilităţii modelului şi compararea acestuia cu cel mai performant model raportat în literatura de specialitate prin aplicarea analizei de corelare a corelaţiilor. Activitatea antioxidantă a derivaţilor de 3-indol studiaţi este deopotrivă de natură geometrică şi topologică şi depinde de numărul de atomi de hidrogen, electronegativitatea de grup, potenţialul proprietăţii şi inversul acestuia. Aplicarea metodologiei SAR în modelarea activităţii antioxidante a derivaţilor de 3-indol oferă modele exacte care permit înţelegerea relaţiei structură-activitate, un pas important în descoperirea şi caracterizarea de compuşi noi.
Cuvinte cheie:
Relaţii structură-activitate (SAR); Derivaţi ai 3-indol; Integrarea informaţiilor complexe; Familia Descriptorilor Moleculari
[keywords] => Structure-Activity Relationships (SAR); 3-indolyl Containing Compounds; Complex Information Integration; Molecular Descriptors Family
[acknowledgment] => Cercetarea a fost suportată parţial de către Ministerul Educaţiei şi Cercetării prin proiectul ET36/UEFISCSU/2005.