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NOVEL IN VITRO ANTIOXIDANT ESTIMATION OF PHENOLIC COMPOUNDS AND MOLECULAR MODELING STUDIES

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Author(s): Arunapriya Lakkadi | Srimai Vuppala | Parthasarathy Tigulla

Journal: International Research Journal of Pharmacy
ISSN 2230-8407

Volume: 4;
Issue: 9;
Start page: 148;
Date: 2013;
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Keywords: Antioxidant activity | Charge transfer complex | QSAR | phenolic compounds | docking.

ABSTRACT
A spectrophotometric method is carried out, for the first time, to estimate the antioxidant activity of phenolic compounds using DDQ assay. The method is based on the formation of a charge transfer complex (CTC) between DDQ as π-acceptor and phenolic compounds as n-donors. The method is followed spectrophotometrically by measuring the maximum absorbance at 350 nm. The % scavenging activity and IC50 values were estimated. Quantum chemical calculations at AM1 and PM3 semi empirical methods were used to determine the molecular descriptors. QSAR results revealed that electron affinity and hardness were responsible for high antioxidant activity. The Docking studies were also performed to explain location and orientations of the molecules in the active site of Poly [ADP-ribose] polymerase. GOLD and Auto dock docking results revealed that the compound 14 shown highest inhibitory activity against Poly [ADP-ribose] polymerase. The QSAR and docking results suggest that the electron withdrawing groups on aromatic ring is suitable environment for high antioxidant activity of phenolic compounds. The obtained structure−activity relationship results are consistent with binding model.
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