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Asian Journal of Applied Sciences
  Year: 2014 | Volume: 7 | Issue: 3 | Page No.: 117-128
DOI: 10.3923/ajaps.2014.117.128
Quantum Mechanical Studies of the Structure-activity Relationship and Electronic Vibration of Some Dietary Flavonoids
I.A. Adejoro, E. Akintemi, O.O. Adeboye and C. Ibeji

Abstract:
Eight dietary flavonoids were considered for their variation in activity as antioxidants. Semi-empirical models such as MNDO, AM1, RM1 and PM3; Density functional models at B3LYP energy level with 6-31G* and 6-31G** and moller-plesset perturbation model, MP2 at 6-31G* were used for full optimization of the structures. These methods were used to calculate the parameters such as lipophilicity, ovality, polarizability, vibrational frequency and ultraviolet absorptions which account theoretically for antioxidant potential of the flavonoids. The result of the vibrational frequency showed that MP2/6-31G* compare well with experimental values but could not determine the ultraviolet absorption bands. Myrcetin, of all the flavonoids under study, showed the highest antioxidant activity as well as antigen (stimulates an immune response in the body, especially the production of antibodies).
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COMMENTS
24 March, 2014
akintemi eric oluwafisayo:
this is very good work and of immense contribution to the world of science and computational chemistry in particular
 
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