Research Article | OPEN ACCESS
Theoretical Study on the Radical Scavenging Activity of Shikonin and its Ester Derivatives
1Fuyu Sun and 2Ruifa Jin
1College of Physical and Electronic and Information Engineering
2College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China
Research Journal of Applied Sciences, Engineering and Technology 2013 2:281-284
Received: September 22, 2012 | Accepted: November 23, 2012 | Published: June 10, 2013
Abstract
Aim of study is to get a further insight on the contribution of the structural features to the radical scavenging potential of shikonin and its ester derivatives. The radical scavenging activity of shikonin and its ester derivatives have been studied by using density functional theory. The hydrogen bond property of the studied structures has been investigated by using the Atoms in Molecules (AIM) theory. The calculated results reveal that the hydrogen bond is important for good scavenging activity. The hydrogen atom transfer mechanism for shikonin and its ester derivatives are difficult to occur. However, shikonin and its ester derivatives appear to be good candidates for the one-electron-transfer mechanism. The shikonin ester derivatives investigated in this study are expected to be of high radical scavenging activity compared with parent compound shikonin. Taking this system as an example, we present an efficient method for the investigation of radical scavenging activity from theoretical point of view.
Keywords:
Bond Dissociation Energy (BDE), Ionization Potential (IP), radical scavenging activity, shikonin derivatives, spin density,
Competing interests
The authors have no competing interests.
Open Access Policy
This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Copyright
The authors have no competing interests.
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ISSN (Online): 2040-7467
ISSN (Print): 2040-7459 |
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