ArticleMolecular diversity2011
Topological virtual screening: a way to find new compounds active in ulcerative colitis by inhibiting NF-κB.
Article in Molecular diversity, 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.
- KGF Is Delivered to Inflammatory and Induces the Epithelial Hyperplasia in Trinitrobenzene Sulfonic Acid-Induced Ulcerative Colitis Rats.Drug design, development and therapy · 2020Article
- Molecular topology: a strategy to identify novel compounds against ulcerative colitis.Molecular diversity · 2017Article
- Using Big Data to Discover Diagnostics and Therapeutics for Gastrointestinal and Liver Diseases.Gastroenterology · 2017Review
- Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology.Molecular diversity · 2015Article
- Therapeutic efficacy and mechanism of Zhenrenyangzang decoction in rats with experimental ulcerative colitis.International journal of clinical and experimental medicine · 2015Article
- Novel cancer chemotherapy hits by molecular topology: dual Akt and Beta-catenin inhibitors.PloS one · 2015Article
- 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
- Proanthocyanidins from Grape Seeds Modulate the NF-κB Signal Transduction Pathways in Rats with TNBS-Induced Ulcerative Colitis.Molecules (Basel, Switzerland) · 2011Article
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Authors and funding
3 authors.
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Abstract
Ulcerative colitis and Crohn's disease are chronic, immune-mediated inflammatory diseases of the gastrointestinal tract. Nuclear Factor Kappa B (NF-κB) is a transcription factor that plays a key role in regulating expression of multiple inflammatory and immune genes. In this study, a Topological Virtual Screening study has been carried out to achieve a model capable of finding new compounds active in ulcerative colitis by inhibiting NF-κB. Different topological indices were used as structural descriptors, and their relation to biological activity was determined using linear discriminant analysis. A topological model consisting of two discriminant functions was built up. The first function focused in the discrimination between NF-κB active and inactive compounds, and the second one in distinguishing between compounds active and inactive on ulcerative colitis. The model was then applied sequentially to a large database of compounds with unknown activity. Twenty-eight of such compounds were predicted to be active and selected for in vitro and in vivo testing.
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