Theoretical investigation on the antioxidant activity of Cistanche tubulosa chemical compounds: A DFT study

Articles in Press

Document Type : Research Article

Authors

1 Department of Organic Chemistry (pure-Pharmaceutical), Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

2 Department of Organic Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

Abstract

Cistanche tubulosa, a perennial parasitic plant, is one of the herbal sources allowed as (Cistanche herb) in the Japanese-Chinese pharmacopoeia and grows in arid and semi-arid desert areas. This plant is considered as a solution for desertification and prevention of global warming. The phenolic and non-phenolic compounds present in this plant have various medicinal effects and antioxidant properties, which are of great importance in living cells. The purpose of investigating the compounds present in the Cistanche tubulosa plant is to systematically evaluate the antioxidant behavior and establish a relationship between the chemical structure and antioxidant activity of the effective compounds of this plant by examining the mechanism of free radical formation and the dissociation energy of the considered bonds in the chemical structure of the compounds present in it. Investigations carried out with density functional theory (DFT) method and DFT/B3LYP/6-311++G(d,p) level of theory in gas and water phases showed that the lowest amount of bond dissociation enthalpy (BDE) and dissociation proton enthalpy (PDE) among the radicals created from Kankanol and Argiol structures belongs to Argiol radical number 4, which is created as a result of removing a hydrogen atom from its carbon number 10 (C10). The results of calculations show that this compound also had the best results in dealing with oxygen radicals such as hydroxide radicals (the most negative value obtained for enthalpy (ΔH) and Gibbs free energy (ΔG) changes).

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Nashrieh Shimi va Mohandesi Shimi Iran

Articles in Press, Accepted Manuscript
Available Online from 29 November 2023

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