Comparative Molecular Modelling Studies of Coumarin Derivatives as Potential Antioxidant Agents


Free Radicals and Antioxidants,2017,7,1,31-35.
Published:September 2016
Type:Original Article

Comparative Molecular Modelling Studies of Coumarin Derivatives as Potential Antioxidant Agents

Ahmed Abdulamier Al-Amiery1*, Kawkab Y. Saour2, Dunia Lafta A-Duhaidahawi3, Yasameen Kadhum Al-Majedy1, Abdul Amir Kadhum1, Abu Bakar Mohamad4

1Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi, Selangor 43000, MALAYSIA.

2Department of Pharmacology, College of Pharmacy, Baghdad University, Baghdad, IRAQ.

3Department of Pharmaceutical Chemistry, College of Pharmacy, KufaUniversity, Najaf 31001, IRAQ.

4Fuel Cell Institute, Universiti Kebangsaan Malaysia, 43600 Bangi Selangor, MALAYSIA.


Background: Coumarin is quite extend in plants including various vegetables, flavors, foods. Coumarin has various significant medicinal activities such as anti-inflammatory, anti-oxidant, anti-viral, anti-microbial, anti-cancer and has been indicated to increase central nervous system activity. Methods: The syntheses of tailor-made coumarins, which are highly compelling for medical applications due to their structurally interesting antioxidant activity, were report in this manuscript. Coumarins were synthesized successfully through the modification of 4-hydroxycoumarin by different reaction steps. The molecular structures of the coumarins were characterized by the Fourier transformation infrared and Nuclear magnetic resonance (NMR) spectroscopies. The antioxidant efficiency of the 4-hydroxycoumarins were evaluated by typical spectroscopic method, using radicals DPPH• and H2O2. Results: The new coumarins synthesized in this work exhibited an excellent antioxidant compared to the free vitamin C. Molecular modelling studies using DFT (Density Functional Theory) calculations showed that there is a high correlation between dipole moment, Ionization potential (IP), Electron affinity (EA), Hardness (η), Softness (S), Electro negativity (μ), energy gap, HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular) energies and antioxidant activity. Conclusion: New coumarin derivatives were successfully synthesized using chemical methods. The characterized of these coumarins were done by using different spectroscopic techniques (FT-IR and NMR) and micro-elemental analysis (CHNS). The antioxidant activity of these coumarins were determined by using DPPH and hydrogen peroxide assays. Results indicated that the new coumarins possess higher scavenging activity than vitamin C.

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