ArticleChemical biology & drug design2012
Discovery of potent, novel Nrf2 inducers via quantum modeling, virtual screening, and in vitro experimental validation.
Article in Chemical biology & drug design, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
11 citing papers in PubMed, 16 citations in OpenAlex.
- Quantum Pharmacophore-Based Virtual Screening Enables Prospective Discovery of Chemotype-Diverse Dengue NS5 Inhibitors.Journal of chemical information and modeling · 2026Article
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- Nrf2 at the heart of oxidative stress and cardiac protection.Physiological genomics · 2018Review
- Metabolic and Homeostatic Changes in Seizures and Acquired Epilepsy-Mitochondria, Calcium Dynamics and Reactive Oxygen Species.International journal of molecular sciences · 2017Review
- Astroglia as a cellular target for neuroprotection and treatment of neuro-psychiatric disorders.Glia · 2017Review
- NAD(P)H:quinone oxidoreductase 1 inducer activity of some novel anilinoquinazoline derivatives.Drug design, development and therapy · 2016Article
- Nrf2--a therapeutic target for the treatment of neurodegenerative diseases.Free radical biology & medicine · 2015Review
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- The clinical potential of influencing Nrf2 signaling in degenerative and immunological disorders.Clinical pharmacology : advances and applications · 2014Review
- Discovery of a small-molecule inhibitor and cellular probe of Keap1-Nrf2 protein-protein interaction.Bioorganic & medicinal chemistry letters · 2013Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
Abstract
Nuclear factor erythroid 2-related factor 2 (Nrf2) is the master transcription factor of the antioxidant response element pathway, coordinating the induction of detoxifying and antioxidant enzymes. Nrf2 is normally sequestered in the cytoplasm by Kelch-like ECH-associating protein 1 (Keap1). To identify novel small molecules that will disturb Nrf2-Keap1 binding and promote activation of the Nrf2- antioxidant response element pathway, we generated a quantum model based on the structures of known Nrf2- antioxidant response element activators. We used the quantum model to perform in silico screening on over 18 million commercially available chemicals to identify the structures predicted to activate the Nrf2- antioxidant response element pathway based on the quantum model. The top hits were tested in vitro, and half of the predicted hits activated the Nrf2-antioxidant response element pathway significantly in primary cell culture. In addition, we identified a new family of Nrf2-antioxidant response element-activating structures that all have comparable activity to tBHQ and protect against oxidative stress and dopaminergic toxins in vitro. The improved ability to identify potent activators of Nrf2 through the combination of in silico and in vitro screening described here improves the speed and cost associated with screening Nrf2-antioxidant response element -activating compounds for drug development.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.