ArticleJournal of enzyme inhibition and medicinal chemistry2024
Development of novel ALOX15 inhibitors combining dual machine learning filtering and fragment substitution optimisation approaches, molecular docking and dynamic simulation methods.
Article in Journal of enzyme inhibition and medicinal chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Artificial intelligence-driven rational design and optimization of a potent terpenoid-derived PCSK9 inhibitor.Molecular diversity · 2026Article
- An integrated approach for novel PTP1B inhibitor screening: combining machine learning models, molecular docking, molecular and dynamics simulations.Molecular diversity · 2026Article
- Luteolin Attenuates Asthma Via Inhibiting ALOX15 Mediated Bronchial Epithelial Cell Ferroptosis.Inflammation · 2026Article
- AI-Powered Discovery of Rosmarinic Acid as a Novel Ferroptosis Inhibitor for Ulcerative Colitis via Targeting the ALOX15-VDAC1 Axis.Research (Washington, D.C.) · 2026Article
- Ferroptosis in ischemia-reperfusion injury: molecular mechanisms and therapeutic strategies.American journal of cardiovascular disease · 2025Review
- Identification of Marine-Derived SLC7A11 Inhibitors: Molecular Docking, Structure-Based Virtual Screening, Cytotoxicity Prediction, and Molecular Dynamics Simulation.Marine drugs · 2024Article
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3 authors.
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Abstract
The oxidation of unsaturated lipids, facilitated by the enzyme Arachidonic acid 15-lipoxygenase (ALOX15), is an essential element in the development of ferroptosis. This study combined a dual-score exclusion strategy with high-throughput virtual screening, naive Bayesian and recursive partitioning machine learning models, the already established ALOX15 inhibitor i472, and a docking-based fragment substitution optimisation approach to identify potential ALOX15 inhibitors, ultimately leading to the discovery of three FDA-approved drugs that demonstrate optimal inhibitory potential against ALOX15. Through fragment substitution-based optimisation, seven new inhibitor structures have been developed. To evaluate their practicality, ADMET predictions and molecular dynamics simulations were performed. In conclusion, the compounds found in this study provide a novel approach to combat conditions related to ferroptosis-related injury by inhibiting ALOX15.
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