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Rapid Identification of Keap1–Nrf2 Small-Molecule Inhibitors through Structure-Based Virtual Screening and Hit-Based Substructure Search

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Small Molecule Modulators of K eap1‐ N rf2‐ ARE Pathway as Potential Preventive and Therapeutic Agents

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Direct and indirect antioxidant properties of inducers of cytoprotective proteins

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Can we use docking and scoring for hit-to-lead optimization?

inferredcites →https://doi.org/10.1016/j.bmc.2013.04.019openalex-snapshot

Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism

inferredcites →https://doi.org/10.1016/j.bmcl.2013.03.013openalex-snapshot

Discovery of a small-molecule inhibitor and cellular probe of Keap1–Nrf2 protein–protein interaction

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A General Framework for Development and Data Analysis of Competitive High-Throughput Screens for Small-Molecule Inhibitors of Protein−Protein Interactions by Fluorescence Polarization

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Molecular Similarity in Medicinal Chemistry

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Virtual screening of chemical libraries

inferredcites →https://doi.org/10.1038/nprot.2007.321openalex-snapshot

The use of differential scanning fluorimetry to detect ligand interactions that promote protein stability

inferredcites →https://doi.org/10.1038/sj.emboj.7601243openalex-snapshot

Structure of the Keap1:Nrf2 interface provides mechanistic insight into Nrf2 signaling

inferredcites →https://doi.org/10.1073/pnas.0307301101openalex-snapshot

Protection against electrophile and oxidant stress by induction of the phase 2 response: Fate of cysteines of the Keap1 sensor modified by inducers

inferredcites →https://doi.org/10.1073/pnas.90.7.2965openalex-snapshot

Chemical and molecular regulation of enzymes that detoxify carcinogens.

inferredcites →https://doi.org/10.1074/jbc.m403061200openalex-snapshot

Redox-regulated Turnover of Nrf2 Is Determined by at Least Two Separate Protein Domains, the Redox-sensitive Neh2 Degron and the Redox-insensitive Neh6 Degron

inferredcites →https://doi.org/10.1074/jbc.m706517200openalex-snapshot

An Auto-regulatory Loop between Stress Sensors INrf2 and Nrf2 Controls Their Cellular Abundance

inferredcites →https://doi.org/10.1101/gad.13.1.76openalex-snapshot

Keap1 represses nuclear activation of antioxidant responsive elements by Nrf2 through binding to the amino-terminal Neh2 domain

inferredcites →https://doi.org/10.1128/mcb.26.8.2887-2900.2006openalex-snapshot

Keap1 Recruits Neh2 through Binding to ETGE and DLG Motifs: Characterization of the Two-Site Molecular Recognition Model

inferredcites →https://doi.org/10.1177/1087057111430124openalex-snapshot

Optimization of Fluorescently Labeled Nrf2 Peptide Probes and the Development of a Fluorescence Polarization Assay for the Discovery of Inhibitors of Keap1-Nrf2 Interaction

inferredcites →https://doi.org/10.2174/138955708785132792openalex-snapshot

Synergies of Virtual Screening Approaches

inferredcites →https://doi.org/10.2174/157015909787602823openalex-snapshot

Oxidative Stress and Neurodegenerative Diseases: A Review of Upstream and Downstream Antioxidant Therapeutic Options

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An inhibitor of the Keap1-Nrf2 protein-protein interaction protects NCM460 colonic cells and alleviates experimental colitis

inferred← citeshttps://doi.org/10.1039/c4md00328dopenalex-snapshot

Rational design of protein–protein interaction inhibitors

inferred← citeshttps://doi.org/10.1039/c5cs00252dopenalex-snapshot

State-of-the-art strategies for targeting protein–protein interactions by small-molecule inhibitors

inferred← citeshttps://doi.org/10.1039/c5ra16262aopenalex-snapshot

Binding thermodynamics and kinetics guided optimization of potent Keap1–Nrf2 peptide inhibitors

inferred← citeshttps://doi.org/10.1039/c6mb00030dopenalex-snapshot

A systematic molecular dynamics approach to the study of peptide Keap1–Nrf2 protein–protein interaction inhibitors and its application to p62 peptides

inferred← citeshttps://doi.org/10.1039/c6md00500dopenalex-snapshot

Small molecules inhibiting Keap1–Nrf2 protein–protein interactions: a novel approach to activate Nrf2 function

inferred← citeshttps://doi.org/10.1039/d4na00860jopenalex-snapshot

Effect of carbon nanodots on the cellular redox reaction and immune system

inferred← citeshttps://doi.org/10.1042/bst20150051openalex-snapshot

Peptide and small molecule inhibitors of the Keap1–Nrf2 protein–protein interaction

inferred← citeshttps://doi.org/10.1080/07391102.2025.2606809openalex-snapshot

Structure-based virtual screening and post-docking analysis of a D-amino acid oxidase inhibitor targeting the molecular surface

inferred← citeshttps://doi.org/10.1080/13543776.2025.2462844openalex-snapshot

Patenting perspective on Keap1 inhibitors (2019–2024)

inferred← citeshttps://doi.org/10.1080/13880209.2020.1818791openalex-snapshot

5-Caffeoylquinic acid ameliorates oxidative stress-mediated cell death via Nrf2 activation in hepatocytes

inferred← citeshttps://doi.org/10.1080/14756366.2018.1461856openalex-snapshot

Identification of a novel small-molecule Keap1–Nrf2 PPI inhibitor with cytoprotective effects on LPS-induced cardiomyopathy

inferred← citeshttps://doi.org/10.1080/14756366.2019.1623209openalex-snapshot

Identification of novel indole derivatives acting as inhibitors of the Keap1–Nrf2 interaction

inferred← citeshttps://doi.org/10.1093/abbs/gmaa053openalex-snapshot

The application of ubiquitin ligases in the PROTAC drug design

inferred← citeshttps://doi.org/10.1111/bcpt.13222openalex-snapshot

Identification of compounds that inhibit the binding of Keap1a/Keap1b Kelch DGR domain with Nrf2 ETGE/DLG motifs in zebrafish

inferred← citeshttps://doi.org/10.1111/bjd.16125openalex-snapshot

Molecular photoprotection of human keratinocytes in vitro by the naturally occurring mycosporine-like amino acid palythine

inferred← citeshttps://doi.org/10.1111/cbdd.13912openalex-snapshot

Fragment‐based screening and hit‐based substructure search: Rapid discovery of 8‐hydroxyquinoline‐7‐carboxylic acid as a low‐cytotoxic, nanomolar metallo β‐lactamase inhibitor

inferred← citeshttps://doi.org/10.1128/mcb.00099-20openalex-snapshot

The Molecular Mechanisms Regulating the KEAP1-NRF2 Pathway

inferred← citeshttps://doi.org/10.1177/2472555220965528openalex-snapshot

E3 Ligase Ligands for PROTACs: How They Were Found and How to Discover New Ones

inferred← citeshttps://doi.org/10.1177/24725552211026239openalex-snapshot

Addressing Compound Reactivity and Aggregation Assay Interferences: Case Studies of Biochemical High-Throughput Screening Campaigns Benefiting from the National Institutes of Health Assay Guidance Manual Guidelines

inferred← citeshttps://doi.org/10.1186/s13045-022-01314-3openalex-snapshot

Targeting p53–MDM2 interaction by small-molecule inhibitors: learning from MDM2 inhibitors in clinical trials

inferred← citeshttps://doi.org/10.1186/s13321-018-0282-yopenalex-snapshot

Sachem: a chemical cartridge for high-performance substructure search

inferred← citeshttps://doi.org/10.15406/mojpb.2015.02.00042openalex-snapshot

Virtual Screening Strategies: A State of Art to Combat with Multiple Drug Resistance Strains

inferred← citeshttps://doi.org/10.2139/ssrn.5886044openalex-snapshot

Novel Antioxidant Peptides Identification and Potential Antioxidant Mechanism of Hydrolysate from Jellyfish Nemopilema nomurai

inferred← citeshttps://doi.org/10.2147/dddt.s172612openalex-snapshot

Design and development of Nrf2 modulators for cancer chemoprevention and therapy: a review

inferred← citeshttps://doi.org/10.26538/tjpps/v4i3.6openalex-snapshot

Multiscale Computational Investigations of Keap1 Inhibitors for Kidney Disease Treatments: Integrating in silico and in vivo Approaches

inferred← citeshttps://doi.org/10.3103/s0027131424700081openalex-snapshot

High Throughput Screening in Drug Discovery: Problems and Solutions

inferred← citeshttps://doi.org/10.3168/jds.2025-26381openalex-snapshot

Identification and exploration of the potential antiaging role of the novel antioxidant peptide DGGY derived from yak milk proteins

inferred← citeshttps://doi.org/10.3390/antiox12111980openalex-snapshot

Demethylcalabaxanthone from Garcinia mangostana Exerts Antioxidant Effects through the Activation of the Nrf2 Pathway as Assessed via Molecular Docking and Biological Evaluation

inferred← citeshttps://doi.org/10.3390/biom10060904openalex-snapshot

NRF2 Regulation Processes as a Source of Potential Drug Targets against Neurodegenerative Diseases

inferred← citeshttps://doi.org/10.3390/cancers10090278openalex-snapshot

Targeting Focal Adhesion Kinase Using Inhibitors of Protein-Protein Interactions

inferred← citeshttps://doi.org/10.3390/foods14132202openalex-snapshot

Antioxidant Activity In Vitro and Protective Effects Against Lipopolysaccharide-Induced Oxidative Stress and Inflammation in RAW264.7 Cells of Ulva prolifera-Derived Bioactive Peptides Identified by Virtual Screening, Molecular Docking, and Dynamics Simulations

inferred← citeshttps://doi.org/10.3390/ijms150915741openalex-snapshot

Design, Synthesis and Biological Evaluation of Sulfamide and Triazole Benzodiazepines as Novel p53-MDM2 Inhibitors

inferred← citeshttps://doi.org/10.3390/ijms160613885openalex-snapshot

Dimethyl Fumarate Protects Neural Stem/Progenitor Cells and Neurons from Oxidative Damage through Nrf2-ERK1/2 MAPK Pathway

inferred← citeshttps://doi.org/10.3390/ijms17071078openalex-snapshot

Exploring the Molecular Basis for Binding of Inhibitors by Threonyl-tRNA Synthetase from Brucella abortus: A Virtual Screening Study

inferred← citeshttps://doi.org/10.3390/ijms20184445openalex-snapshot

Emerging Screening Approaches in the Development of Nrf2–Keap1 Protein–Protein Interaction Inhibitors

inferred← citeshttps://doi.org/10.3390/molecules22060883openalex-snapshot

Identification of Non-Electrophilic Nrf2 Activators from Approved Drugs

inferred← citeshttps://doi.org/10.3390/molecules24224085openalex-snapshot

Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques

inferred← citeshttps://doi.org/10.3390/molecules25102331openalex-snapshot

Exploiting the Indole Scaffold to Design Compounds Binding to Different Pharmacological Targets

inferred← citeshttps://doi.org/10.3390/molecules28166003openalex-snapshot

Modulation of NRF2/KEAP1-Mediated Oxidative Stress for Cancer Treatment by Natural Products Using Pharmacophore-Based Screening, Molecular Docking, and Molecular Dynamics Studies

inferred← citeshttps://doi.org/10.3892/mmr.2024.13213openalex-snapshot

Research progress on oncoprotein hepatitis B X‑interacting protein (Review)

inferred← citeshttps://doi.org/10.4155/fmc.14.60openalex-snapshot

The Essential Roles of Chemistry in High-Throughput Screening Triage

inferred← citeshttps://doi.org/10.55959/su0579-9384-2-2024-65-2-96-112openalex-snapshot

HIGH THROUGHPUT SCREENING IN DRUG DISCOVERY: PROBLEMS AND SOLUTIONS

inferred← citeshttps://doi.org/10.70675/9ab04dcaz498fz43ebz8762z012f3f86154copenalex-snapshot

A yeast-based assay to screen protein-protein interaction modulators

inferred← citeshttps://doi.org/10.70675/fe000e00ze698z4536za6b1z7b9986716e1fopenalex-snapshot

Analyse du rôle des protéines FAK et CD47 dans l'invasion tumorale du mélanome

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