TY - JOUR ID - 82495 TI - 3D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids JO - Analytical and Bioanalytical Chemistry Research JA - ABCR LA - en SN - AU - Rostamnejhad, Fateme AU - Fatemi, Mohammad Hossein AU - Samghani, Mahsa AD - Laboratory of Chemometrics, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran Y1 - 2019 PY - 2019 VL - 6 IS - 2 SP - 301 EP - 310 KW - 3D-QSAR KW - Anti-oxidant activity KW - CoMSIA KW - CoMFA KW - Flavonoids DO - 10.22036/abcr.2019.147242.1248 N2 - 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. UR - https://www.analchemres.org/article_82495.html L1 - https://www.analchemres.org/article_82495_90d37e28d4425a06a48fca9d36c34f31.pdf ER -