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Molecules 2016, 21(2), 135; doi:10.3390/molecules21020135

Coumarins as Potential Antioxidant Agents Complemented with Suggested Mechanisms and Approved by Molecular Modeling Studies

1
Department of Chemical & Process Engineering, University Kebangsaan Malaysia (UKM), Bangi, Selangor 43000, Malaysia
2
Department of Pharmaceutical Chemistry, College of Pharmacy, Kufa University, Najaf 31001, Iraq
3
Branch of Chemistry, Department of Applied Science, University of Technology (UOT), Baghdad 10001, Iraq
*
Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 5 December 2015 / Revised: 8 January 2016 / Accepted: 19 January 2016 / Published: 23 January 2016
(This article belongs to the Section Medicinal Chemistry)
View Full-Text   |   Download PDF [2109 KB, uploaded 25 January 2016]   |  

Abstract

Syntheses of coumarins, which are a structurally interesting antioxidant activity, was done in this article. The modification of 7-hydroxycoumarin by different reaction steps was done to yield target compounds. Molecular structures were characterized by different spectroscopical techniques (Fourier transformation infrared and nuclear magnetic resonance). Antioxidant activities were performed by using various in vitro spectrophometric assays against 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical and hydrogen peroxide (H2O2). All compounds exhibited high efficiency as antioxidants compared to ascorbic acid. The highest efficiency scavenging activity was found for compound 3 (91.0 ± 5.0), followed by compounds 2 and 4 (88.0 ± 2.00; and 87.0 ± 3.00). Ascorbic acid C was used as a standard drug with a percentage inhibition of 91.00 ± 1.5. The mechanism of the synthesized compounds as antioxidants was also studied. Hartree–Fock–based quantum chemical studies have been carried out with the basis set to 3-21G, in order to obtain information about the three-dimensional (3D) geometries, electronic structure, molecular modeling, and electronic levels, namely HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), to understand the antioxidant activity for the synthesized compounds. View Full-Text
Keywords: antioxidant activity; coumarin; DPPH; H2O2 antioxidant activity; coumarin; DPPH; H2O2
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Al-Majedy, Y.K.; Al-Duhaidahawi, D.L.; Al-Azawi, K.F.; Al-Amiery, A.A.; Kadhum, A.A.H.; Mohamad, A.B. Coumarins as Potential Antioxidant Agents Complemented with Suggested Mechanisms and Approved by Molecular Modeling Studies. Molecules 2016, 21, 135.

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