Abstract
The recent advances in the field of computational data production and analyses have made it easier to formulate the relationship involved between physiological properties of chemical compounds and their structures. Flavonoids are one such group of plant products that are known for exhibiting strong anti-oxidant properties owing to their radical scavenging nature. These properties establish them as important anti-cancer compounds along with being anti-bacterial, anti-fungal, anti-viral and anti-allergic molecules. This study aims at establishing a quantitative structure activity relationship between flavonoid structure and their anti-oxidant property. A number of molecular descriptors were calculated namely, SdsCHE-index, MMFF_2, MMFF_6, chi1, XcompDipole, T_O_O_6, MMFF_5, +vePotentialSurfaceArea, and MMFF_29 which were chosen to build the model to elucidate crucial structural features that enhance or decrease this property. A statistically robust QSAR model was obtained with an r2 value of 0.8765, cross validation coefficient, q2 value of 0.7189 and pred_r2 value of 0.5795, well above the threshold. The selected descriptors and their contribution to the regression model indicate towards the respective properties that they denote. A decrease in positively charged surface area, a high dipole moment, high number of aromatic carbon atom distribution signifies the importance of unsaturated rings, and hydroxyl groups etc. enhance the anti-oxidant activity. Thus, the present study and thus induce understanding of the structural properties of flavonoids that influence their physiological properties.
Published Version
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