Antioxidant Discovery: Computational Modeling, Molecular Mechanisms and Therapeutic Applications
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 30 October 2025 | Viewed by 25
Special Issue Editor
Interests: multifunctional antioxidants; neuroprotection; MAOB inhibitors; biomolecule repair activity; thermodynamics; kinetics; reaction mechanisms; radical–molecule reactions
Special Issue Information
Dear Colleagues,
Several chemical structures have been proposed as privileged molecular frameworks for antioxidant drug application.
Derivatives based on these chemical structures can be strategically designed using interesting protocols. They can preserve their chemical and biological properties or even enhance various pharmacobiological activities. Thus, the design of multifunctional antioxidants is a topic of great interest in the scientific community, mainly due to their therapeutic applications toward various disease types, including diabetes, different types of cancer, neurodegenerative diseases such as Alzheimer's (AD), Parkinson's (PD), and many others which affect the world's population. Regarding the latter, neuroprotective antioxidants that inhibit related enzymes, such as monoamine oxidase (MAO), catechol-o-methyl transferase (COMT), or acetyl choline esterase (AChE), have been proposed, and their design would be key to neurochemical research on the treatment of these types of illness. Even the elucidation of reaction mechanisms toward species that damage biomolecules and, therefore, cause diseases related to oxidative stress is of utmost importance, as well as their possible activities as repairers of damaged biomolecules. Thus, research related to the pharmaceutical industry is booming, as it will allow for the development of more effective, safe, and selective drugs.
Dr. Adriana Perez-Gonzalez
Guest Editor
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Keywords
- antioxidants
- computational design
- neuroprotection
- therapeutic applications
- thermochemistry and kinetics
- theoretical study
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