۳D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
Publish Year: 1398
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_ANALCH-6-2_004
تاریخ نمایه سازی: 16 بهمن 1401
Abstract:
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.
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Authors
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
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