From Natural Products to Synthetic Small-Molecule Antioxidants: Mechanistic and Kinetic Foundations for Drug Discovery
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Pharmacology".
Deadline for manuscript submissions: 31 July 2026 | Viewed by 5
Special Issue Editor
Interests: reaction mechanisms; reaction kinetics; structure–reactivity relationships; natural antioxidants; proton-coupled electron transfer (PCET); nuclear quantum tunneling; Kinetic isotope effects
Special Issue Information
Dear Colleagues,
Oxidative stress is a central factor in the development and progression of numerous chronic and degenerative diseases, including neurodegenerative, cardiovascular, metabolic, inflammatory, and malignant disorders. Despite extensive experimental evidence demonstrating antioxidant activity in diverse biological systems, the translation of antioxidant research into clinically effective therapeutic strategies remains limited. One of the major challenges lies in the insufficient understanding of the molecular reaction mechanisms, kinetic parameters, and structure–reactivity relationships that govern antioxidant behaviour under biologically relevant conditions.
Antioxidant effects arise from well-defined chemical processes, including electron transfer, proton-coupled electron transfer, and hydrogen atom transfer, together with related redox and radical-mediated pathways operative in complex biological environments. These processes are strongly influenced by molecular structure as well as solvation and medium effects. Advances in mechanistic and kinetic studies provide an essential framework for identifying privileged natural product-derived scaffolds, enabling scaffold-guided rational design of synthetic or semi-synthetic derivatives, and supporting the selection of mechanism-guided small-molecule drug candidates for drug discovery. A deeper molecular-level understanding is therefore crucial for overcoming the gap between observed antioxidant activity and therapeutic efficacy.
This Special Issue aims to provide a platform for studies focusing on the mechanistic foundations of antioxidant action. Original research articles and reviews addressing reaction mechanisms, kinetics, structure–activity or structure–reactivity relationships, natural product-derived scaffolds, biomimetic oxidative chemistry, and computational and chemoinformatic approaches, as well as translational studies supported by molecular-level rationale, are welcome.
We warmly invite authors to contribute interdisciplinary studies that emphasize molecular mechanisms rather than descriptive activity profiling and support the identification of mechanism-guided antioxidant candidates with potential relevance for small-molecule drug discovery.
Dr. Cvijeta Jakobušić Brala
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- oxidative stress
- antioxidant mechanisms
- reaction kinetics
- natural products
- small-molecule antioxidants
- drug discovery
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
