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Analytical and Bioanalytical Chemistry Research، جلد ۶، شماره ۲، صفحات ۳۰۱-۳۱۰
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عنوان انگلیسی 3D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
چکیده انگلیسی مقاله The anti-oxidant activities for a diverse set of flavonoids as TEAC (Trolox equivalent anti-oxidant capacity), assay were subjected to 3D-QSAR (3 dimensional quantitative structural-activity relationship) studies using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis). The obtained results indicated superiority of CoMSIA model over CoMFA model. The best CoMSIA model is developed by using hydrogen-bond donor (H-bond donor) and electrostatic field components. This model gave the cross-validated correlation coefficient, Q2 = 0.512, correlation coefficient, R2 = 0.950, standard error of prediction, SE = 0.284, and F = 47.3, for training set, R2 = 0.922 and SE = 0.286, for test set indicating robustness and high prediction power of the developed model. The contour maps of electrostatic and H-bond donor fields of CoMSIA model provide interpretable and fruitful relationship between chemicals structure and their anti-oxidant activities, which give useful insights for designing new compounds with higher activity.
کلیدواژه‌های انگلیسی مقاله 3D-QSAR, Anti-oxidant activity, CoMSIA, CoMFA, Flavonoids
نویسندگان مقاله Fateme Rostamnejhad |
Laboratory of Chemometrics, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

Mohammad Hossein Fatemi |
Laboratory of Chemometrics, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

Mahsa Samghani |
Laboratory of Chemometrics, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran

نشانی اینترنتی http://www.analchemres.org/article_82495_90d37e28d4425a06a48fca9d36c34f31.pdf
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