E. Klein, M. Matis, V. Lukes and Z. Cibulkova, “The Applicability of AM1 and PM3 Semi-Empirical Methods for the Study of N-H Bond Dissociation Enthalpies and Ionization Potential of Amine Type Antioxidants,” Polymer Degradation and Stability, Vol. 91, No. 2, 2006, pp. 262-270. doi:10.1016/j.polymdegradstab.2005.05.010

has been cited by the following article:

• TITLE: Studies of the Relationship between Structure and Antioxidant Activity in Interesting Systems, Including Tyrosol, Hydroxytyrosol Derivatives Indicated by Quantum Chemical Calculations

  AUTHORS: Rogaie Rezaei-Sadabady, Nosratollah Zarghami, Abolfazl Barzegar, Akram Eidi, Abolfazl Akbarzadeh, Mustafa Rezaei-Tavirani

  KEYWORDS: Antioxidant; Free Radical; Hydroxytyrosol

  JOURNAL NAME: Soft, Vol.2 No.3, September 4, 2013

  ABSTRACT: In nature, tyrosol (TY) and hydroxytyrosol (HT) are found in olive leaves which are for medical aims, with immune stimulant and antibiotic properties as well as the ability to be used for the treatment of neurodegenerative diseases such as Alzheimer. This ability of phytochemical TY and HT compounds are mainly believed to be of higher radical scavenging potential with effective antioxidant properties. In order to establish the possible structure-antioxidant activity relationship of tyrosol, hydroxytyrosol, hydroxytyrosol acetate and two designed hydroxytyrosol derivatives were studied by the help of quantum chemical calculations. The molecular electronic properties such as heat formation of the neutral, radical and orbitals energies were calculated as descriptors to predict the H atom donating abilities of compounds. Considering the results from the calculated descriptors, the derivatives having OH group substitutions in position number four of the aromatic ring can be classified highly active and better antioxidant compound. Therefore, the designed hydroxytyrosol derivatives showed most active feasible H atom donation. This work can be useful to design novel antioxidants.