ArticleScientific reports2020
A site-moiety map and virtual screening approach for discovery of novel 5-LOX inhibitors.
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 11 citations in OpenAlex.
- Design, synthesis, biological evaluation and computational studies of novel phthalimides as dual COX-2/5-LOX inhibitors.Molecular diversity · 2026Article
- A Multistep Computational Approach to Achieve a Complete Human 5-Lipoxygenase Structure and Provide a Pharmacophore Model for Further Drug Design.Molecular informatics · 2026Article
- Discovery of new thymol-3,4-disubstituted thiazole hybrids as dual COX-2/5-LOX inhibitors withJournal of enzyme inhibition and medicinal chemistry · 2024Article
- Towards safer anti-inflammatory therapy: synthesis of new thymol-pyrazole hybrids as dual COX-2/5-LOX inhibitors.Journal of enzyme inhibition and medicinal chemistry · 2023Article
- In Vitro and In Silico Investigation of Polyacetylenes fromMolecules (Basel, Switzerland) · 2023Article
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Authors and funding
11 authors at 3 institutions in 1 country.
Funding
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Abstract
The immune system works in conjunction with inflammation. Excessive inflammation underlies various human diseases, such as asthma, diabetes and heart disease. Previous studies found that 5-lipoxygenase (5-LOX) plays a crucial role in metabolizing arachidonic acid into inflammatory mediators and is a potential therapeutic target. In this study, we performed an in silico approach to establish a site-moiety map (SiMMap) to screen for new 5-LOX inhibitors. The map is composed of several anchors that contain key residues, moiety preferences, and their interaction types (i.e., electrostatic (E), hydrogen-bonding (H), and van der Waals (V) interactions) within the catalytic site. In total, we identified one EH, one H, and five V anchors, within the 5-LOX catalytic site. Based on the SiMMap, three 5-LOX inhibitors (YS1, YS2, and YS3) were identified. An enzyme-based assay validated inhibitory activity of YS1, YS2, and YS3 against 5-LOX with an IC
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