Computational Search of Antioxidant Compounds with Promising Neuroprotective Behaviour

The discovery of pharmacologically active compounds increasingly relies on multidisciplinary approaches, with computational theoretical chemistry playing a central role. In silico methods offer a fast, cost-effective, and environmentally clean alternative to traditional experimental screening, enabling researchers to design, evaluate, and optimize chemical structures before synthesis. One of the most pressing targets for such work is oxidative stress — a key driver of neurodegenerative diseases including Alzheimer's and Parkinson's, which together affect over 65 million people worldwide. Despite significant advances in the field, effective disease-modifying treatments remain elusive, highlighting the urgent need for novel antioxidant and neuroprotective agents. This Research Topic brings together computational and theoretical chemists to address this gap and accelerate the discovery of promising therapeutic candidates.The goal of this Research Topic is to consolidate and advance computational strategies for discovering novel antioxidant compounds with neuroprotective potential. By uniting contributions from computational chemistry, medicinal chemistry, and bioinformatics, the collection will map current methodological frontiers — from quantum mechanical modeling and QSAR/QSPR approaches to molecular docking and rational drug design protocols — and identify where the field needs to move next. Beyond cataloguing methods, this RT seeks to generate transferable knowledge: validated protocols, benchmark datasets, and structure–activity insights that the broader research community can build on. Ultimately, the aim is to bring computational chemistry closer to therapeutic impact, supporting the development of safe and effective treatments for debilitating conditions such as Alzheimer's disease, Parkinson's disease, and ALS.We welcome Original Research, Review, Mini Review, and Perspective articles on topics including, but not limited to:• QSAR/QSPR modeling for antioxidant and neuroprotective compound design and optimization• Quantum mechanical methods applied to structure–activity relationships of bioactive molecules• Molecular docking and dynamics simulations of drug–enzyme or drug–receptor interactions• Computational discovery of novel antioxidant scaffolds targeting Alzheimer's, Parkinson's, or ALS• Development of rational protocols for in silico screening of neuroprotective candidates• Machine learning and AI approaches for predicting antioxidant pharmacological activity Topic editors: Gloria Mazzone, Adriana Perez-Gonzalez, Tiziana Marino, Maciej Spiegel Source: https://www.frontiersin.org/research-topics/83267/computational-search-of-antioxidant-compounds-with-promising-neuroprotective-behaviour