Saqib, M., Mahmood, A., Akram, R., Khalid, B., Afzal, S., Mustafa Kamal, G. (2015). Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties. test, 1(2), 17-23. doi: 10.12785/jpac/010204
Muhammad Saqib; Asif Mahmood; Raheel Akram; Bilal Khalid; Saad Afzal; Ghulam Mustafa Kamal. "Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties". test, 1, 2, 2015, 17-23. doi: 10.12785/jpac/010204
Saqib, M., Mahmood, A., Akram, R., Khalid, B., Afzal, S., Mustafa Kamal, G. (2015). 'Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties', test, 1(2), pp. 17-23. doi: 10.12785/jpac/010204
Saqib, M., Mahmood, A., Akram, R., Khalid, B., Afzal, S., Mustafa Kamal, G. Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties. test, 2015; 1(2): 17-23. doi: 10.12785/jpac/010204

Density Functional Theory for Exploring the Structural Characteristics and Their Effects on the Antioxidant Properties

Journal of Pharmaceutical and Applied Chemistry
Volume 1, Issue 2, September 2015, Pages 17-23    PDF (662.13 K)
Document Type: Original Article
DOI: 10.12785/jpac/010204
Authors
Muhammad Saqib1; Asif Mahmood1; Raheel Akram2; Bilal Khalid3; Saad Afzal4; Ghulam Mustafa Kamal5
1Department of Chemistry, University of Sargodha, Sargodha 40100, Pakistan
2Department of Chemistry, University of Sargodha, Sargodha 40100, Pakista
3College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China
4Department of Chemistry, University of Gujrat, Gujrat, Pakistan
54Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan-430071, China 5University of Chinese Academy of Sciences, 100049 Beijing, China
Abstract
Gallic acid is a ubiquitous phenolic compound, widely distributed in the plant kingdom and frequently found in the human diet. In this study, we explored its antioxidant potential through the determination of HOMO and LUMO energies, O–H bond dissociation enthalpy, ionization potential, electron affinity, and spin density distribution using the density functional theory. We have interpreted the radical scavenging capacity of gallic acid with the help of its structure and noted that the higher antioxidant potential of gallic acid was primarily due to the formation of radicals after abstraction of H atoms from –OH groups. In addition, we have found that the H atom transfer mechanism is preferable over single-electron transfer mechanism and the sequential proton loss-electron transfer mechanism for free radical scavenging capacity. On the basis of calculated results, it was also concluded that the antioxidant activity of gallic acid was due to the 3-OH and 4-OH groups, because of their low BDE values. Moreover, gallic acid is predicted to be among the best antioxidants identified so far. These theoretical researches will be helpful to the development for the antioxidant compounds.

Keywords
Antioxidant; Bond dissociation enthalpy; Density functional theory; Gallic acid; Hydrogen bonding
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