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Topology Delimited Radical-Scavenging Propensity of Monohydroxycinnamic Acids
  • Lyuben Borislavov,
  • Zhivko Velkov,
  • Alia Tadjer
Lyuben Borislavov
University of Sofia Saint Kliment Ohridski Faculty of Chemistry and Pharmacy
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Zhivko Velkov
South West University Neofit Rilski
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Alia Tadjer
University of Sofia Saint Kliment Ohridski Faculty of Chemistry and Pharmacy
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Abstract

Hydroxyl derivatives of cinnamic acid, both natural and synthetic, are well-known antioxidants. However, not all of them feature the same radical-scavenging propensity. Establishing the relation between structure and reactivity towards radical of those species plays a crucial role in the design of novel antioxidant pharmaceuticals founded on the same parent structure. The study aims at clarifying the relationship between topology, geometry, electron and spin density distribution and the radical-scavenging activity. Different mechanisms are discussed based on the enthalpies of the possible structures generated in the process of dissociation of the OH-bonds. All structures are modelled utilizing first principles methods and accounting for the polar medium at neutral pH (B3LYP/6-311++G**/PCM). A hybrid mechanism is suggested applicable not only to hydroxylated cinnamic acids but to phenolic acids in polar environment in general.

Peer review status:ACCEPTED

25 Jan 2020Submitted to International Journal of Quantum Chemistry
27 Jan 2020Submission Checks Completed
27 Jan 2020Assigned to Editor
31 Jan 2020Reviewer(s) Assigned
18 Feb 2020Review(s) Completed, Editorial Evaluation Pending
18 Feb 2020Editorial Decision: Revise Minor
28 Feb 20201st Revision Received
28 Feb 2020Submission Checks Completed
28 Feb 2020Assigned to Editor
03 Mar 2020Reviewer(s) Assigned
13 Mar 2020Review(s) Completed, Editorial Evaluation Pending
16 Mar 2020Editorial Decision: Revise Major
17 Apr 20202nd Revision Received
20 Apr 2020Submission Checks Completed
20 Apr 2020Assigned to Editor
24 Apr 2020Reviewer(s) Assigned
03 May 2020Review(s) Completed, Editorial Evaluation Pending
04 May 2020Editorial Decision: Revise Minor
04 May 20203rd Revision Received
05 May 2020Assigned to Editor
05 May 2020Submission Checks Completed
19 May 2020Reviewer(s) Assigned
19 May 2020Review(s) Completed, Editorial Evaluation Pending
19 May 2020Editorial Decision: Accept