A Quantitative Structure‐Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids

Abstract

A Quantitative Structure-Activity Relationship (QSAR) study has been carried out for 27 flavonoids belonging to four different groups (isoflavons, flavons, flavonols, flavanons) to correlate and predict the inhibition of lipids peroxidation effects (antioxidant activity). The genetic algorithm (GA) and multiple linear regression analysis (MLRA) were used to select the descriptors and to generate the correlation models that relate the structural features to the biological activities. ) values and scrambling/randomization experiments also confirms the statistical significance of our models. These models are expected to be useful for screening of flavonoid antioxidants.

Communications on quantum similarity, part 3: A geometric‐quantum similarity molecular superposition algorithm

“…60, the Roman figures correspond to Type I and II flavonoids, as given in the mentioned reference, the name of the structure precedes the biological activity (taken from ref. 65) in square brackets. The reported biological activity of these compounds corresponds to lipid peroxidation inhibition potency 60 (%ILPO).…”

Improved quantitative structure–activity relationship models to predict antioxidant activity of flavonoids in chemical, enzymatic, and cellular systems

“…Although structure-activity relationship (SAR) analysis has been reported for various flavonoid antioxidant and antiradical activities (e.g., see [24][25][26][27], only a few QSAR models have been developed [28][29][30][31][32] . Most of these models are limited in scope, however, correlating to only a few molecular parameters and/or limited to structurally-related flavonoids.…”

QSAR modeling for lipid peroxidation inhibition potential of flavonoids using topological and structural parameters

“…Antiradical and antioxidant activities of flavonoids were also modeled using E-state parameters [49]. In continuation of such efforts, the present communication attempts to show the utility of E-state parameters along with other topological and structural descriptors in QSAR studies by exploring QSAR of lipid peroxidation inhibition potency of flavonoids (%I LPO ) reported by Rasulev et al [28].…”

“…Farkas et al [19] reported quantitative structure-antioxidant activity relationships of flavonoids using constitutional, topological and connectivity indices employing the PLS method. In the present paper, we have modeled the lipid peroxidation (LPO)-inhibition potency of the flavonoid data set reported by Rasulev et al [28], using electrotopological state atom (E-state) parameters and some other topological and structural descriptors, by stepwise regression analysis, factor analysis followed by multiple linear regression (FA-MLR) and partial least squares (PLS) methods.…”