۳D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
عنوان مقاله: ۳D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
شناسه ملی مقاله: JR_ANALCH-6-2_004
منتشر شده در در سال 1398
شناسه ملی مقاله: JR_ANALCH-6-2_004
منتشر شده در در سال 1398
مشخصات 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
خلاصه 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
The anti-oxidant activities for a diverse set of flavonoids as TEAC (Trolox equivalent anti-oxidant capacity), assay were subjected to ۳D-QSAR (۳ 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, Q۲ = ۰.۵۱۲, correlation coefficient, R۲ = ۰.۹۵۰, standard error of prediction, SE = ۰.۲۸۴, and F = ۴۷.۳, for training set, R۲ = ۰.۹۲۲ and SE = ۰.۲۸۶, 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.
کلمات کلیدی: ۳D-QSAR, Anti-oxidant activity, CoMSIA, CoMFA, Flavonoids
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1598275/