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2014 | 12 | 10 | 1067-1080
Article title

QSAR study of the DPPH· radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking

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Abstracts
EN
A Quantitative Structure-Activity Relationship (QSAR) of coumarins by genetic algorithms employing physicochemical, topological, lipophilic and electronic descriptors was performed. We have used experimental antioxidant activities of specific coumarin derivatives against the DPPH· radical molecule. Molecular descriptors such as Randic Path/Walk, hydrophilic factor and chemical hardness were selected to propose a mathematical model. We obtained a linear correlation with R2 = 96.65 and Q
LOO2 = 93.14 values. The evaluation of the predictive ability of the model was performed by applying the Q
ASYM2, $\hat r^2 $ and Δr
m2 methods. Fukui functions were calculated here for coumarin derivatives in order to delve into the mechanics by which they work as primary antioxidants. We also investigated xanthine oxidase inhibition with these coumarins by molecular docking. Our results show that hydrophobic, electrostatic and hydrogen bond interactions are crucial in the inhibition of xanthine oxidase by coumarins.
Keywords
Publisher

Journal
Year
Volume
12
Issue
10
Pages
1067-1080
Physical description
Dates
published
1 - 10 - 2014
online
15 - 5 - 2014
Contributors
  • University of Colima
  • University of Colima
  • University of Colima
  • Association of Retired at the University of Guanajuato
  • Autonomous University of Nayarit, City of Culture “Amado Nervo”
  • University of Colima
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bwmeta1.element.-psjd-doi-10_2478_s11532-014-0555-x
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