Kinetic and Mechanistic Studies on Multifunctional Antioxidants
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 July 2026 | Viewed by 152
Special Issue Editor
Interests: multifunctional antioxidants; neuroprotection; MAOB inhibitors; biomolecule repair activity; thermodynamics; kinetics; reaction mechanisms; radical–molecule reactions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The use of computational tools like molecular dynamics simulations, quantum mechanics/molecular mechanics (QM/MM), or machine learning, in conjunction with theoretical chemistry, for the analysis of thermodynamic and kinetic data from chemical reactions, has been increasing. These tools allow for the elucidation of reaction mechanisms and, thus, the quantification of the reactivity and/or protective activity of, for example, chemical compounds with multifunctional antioxidant effects against damage caused by oxidizing species that can increase oxidative stress and, consequently, cause several types of diseases. Among the multifunctional antioxidant activities are the scavenging of free radicals, inhibition of Fenton-type reactions, repair of biomolecules, and inhibition and/or activation of biological receptors involved in the development of many diseases, among many others. In this way, we invite you to showcase your innovative methodologies and computational strategies that you have developed for the study, analysis, and/or quantification of the protective effects of chemical compounds, using quantum chemistry/quantum mechanics, thermodynamics, and computational kinetics, as well as your extraordinary results and innovative applications, which, together with the work of colleagues, will help to find new strategies to improve the quality-of-life care today. We eagerly await your valuable contributions.
Dr. Adriana Perez-Gonzalez
Guest Editor
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Keywords
- thermodynamic
- kinetic
- quantum chemistry
- reaction paths
- oxidative stress
- protective effect
- ROS inhibition
- reactivity
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