ArticleInternational journal of molecular sciences2011
Modeling natural anti-inflammatory compounds by molecular topology.
Article in International journal of molecular sciences, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Machine Learning-Enabled Genome Mining and Bioactivity Prediction of Natural Products.ACS synthetic biology · 2023Review
- Natural product drug discovery in the artificial intelligence era.Chemical science · 2022Review
- Article
- Metal-Ligand Recognition Index Determination by NMR Proton Relaxation Study.Molecules (Basel, Switzerland) · 2019Article
- Environmental impact of switching from the synthetic glucocorticoid prednisolone to the natural alkaloid berberine.PloS one · 2018Article
- Molecular topology: a strategy to identify novel compounds against ulcerative colitis.Molecular diversity · 2017Article
- Novel potential agents for ulcerative colitis by molecular topology: suppression of IL-6 production in Caco-2 and RAW 264.7 cell lines.Molecular diversity · 2013Article
- Natural Products as a Source for New Anti-Inflammatory and Analgesic Compounds through the Inhibition of Purinergic P2X Receptors.Pharmaceuticals (Basel, Switzerland) · 2013Article
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Authors and funding
3 authors.
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Abstract
One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful tool for discovering new drugs and, specifically, Molecular Topology has become a good technique for such a goal. A topological-mathematical model, obtained by linear discriminant analysis, has been developed for the search of new anti-inflammatory natural compounds. An external validation obtained with the remaining compounds (those not used in building up the model), has been carried out. Finally, a virtual screening on natural products was performed and 74 compounds showed actual anti-inflammatory activity. From them, 54 had been previously described as anti-inflammatory in the literature. This can be seen as a plus in the model validation and as a reinforcement of the role of Molecular Topology as an efficient tool for the discovery of new anti-inflammatory natural compounds.
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