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Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:737-45. doi: 10.1016/j.saa.2013.12.025. Epub 2013 Dec 18.

Experimental and theoretical investigations on the antioxidant activity of isoorientin from Crotalaria globosa.

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  • 1Department of Chemistry, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India.
  • 2Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India. Electronic address:


The increasing interests in naturally occurring flavonoids are well known for their bioactivity as antioxidants. The present investigations with combined experimental and theoretical methods are employed to determine the radical scavenging activity and phytochemicals present in Crotalaria globosa, a novel plant source. Preliminary quantification of ethanolic extract of leaves shows high phenolic and flavonoid content than root extract; also it is validated through DPPH assay. Further analysis is carried out with successive extracts of leaves of varying polarity of solvents. In DPPH and FRAP assays, ethyl acetate fraction (EtOAc) exhibit higher scavenging activity followed by ethanol fraction (EtOH) whereas in NOS assay ethanol fraction is slightly predominant over the EtOAc fraction. The LC-MS analysis provides tentative information about the presence of flavonoid C-glycoside in EtOAc fraction (yellow solid). Presence of flavonoid isorientin has been confirmed through isolation (PTLC) and detected by spectroscopy methods (UV-visible and (1)HNMR). Utilizing B3LYP/6-311G (d,p) level of theory the structure and reactivity of flavonoid isoorientin theoretically have been explored. The analysis of the theoretical Bond dissociation energy values, for all OH sites of isoorientin reveals that minimum energy is required to dissociate H-atom from B-ring than A and C-rings. In order to validate the antioxidant characteristics of isoorientin the relevant molecular descriptors IP, HOMO-LUMO, Mulliken spin density analysis and molecular electrostatic potential surfaces have been computed and interpreted. From experimental and theoretical results, it is proved that isoorientin can act as potent antiradical scavenger in oxidative system.

Copyright © 2013 Elsevier B.V. All rights reserved.


Antioxidants; BDE; DFT; DPPH(); Isoorientin; MEP

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