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A Quantum Chemical and Statistical Study of Phenolic Schiff Bases with Antioxidant Activity against DPPH Free Radical

Atta-ur-Rahman Institute for Natural Products Discovery, Level 9, FF3, Universiti Teknologi MARA, Puncak Alam Campus, Bandar Puncak Alam, Selangor Darul Ehsan 42300, Malaysia
Antioxidants 2014, 3(2), 309-322; https://doi.org/10.3390/antiox3020309
Received: 19 February 2014 / Revised: 24 March 2014 / Accepted: 10 April 2014 / Published: 21 April 2014
Phenolic Schiff bases are known as powerful antioxidants. To select the electronic, 2D and 3D descriptors responsible for the free radical scavenging ability of a series of 30 phenolic Schiff bases, a set of molecular descriptors were calculated by using B3P86 (Becke’s three parameter hybrid functional with Perdew 86 correlation functional) combined with 6-31 + G(d,p) basis set (i.e., at the B3P86/6-31 + G(d,p) level of theory). The chemometric methods, simple and multiple linear regressions (SLR and MLR), principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed to reduce the dimensionality and to investigate the relationship between the calculated descriptors and the antioxidant activity. The results showed that the antioxidant activity mainly depends on the first and second bond dissociation enthalpies of phenolic hydroxyl groups, the dipole moment and the hydrophobicity descriptors. The antioxidant activity is inversely proportional to the main descriptors. The selected descriptors discriminate the Schiff bases into active and inactive antioxidants. View Full-Text
Keywords: Schiff bases; antioxidant activity; DFT; MLR; PCA; HCA; QSAR Schiff bases; antioxidant activity; DFT; MLR; PCA; HCA; QSAR
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Anouar, E.H. A Quantum Chemical and Statistical Study of Phenolic Schiff Bases with Antioxidant Activity against DPPH Free Radical. Antioxidants 2014, 3, 309-322.

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