Direct Keap1-kelch inhibitors as potential drug candidates for oxidative stress-orchestrated diseases: A review on In silico perspective

COCONUT online: Collection of Open Natural Products database

(2021) Maria Sorokina et al.   Journal of Cheminformatics

NRF2 as a Therapeutic Target in Neurodegenerative Diseases

(2020) Mikah S. Brandes et al.   ASN Neuro

Keap1/Nrf2/ARE signaling unfolds therapeutic targets for redox imbalanced-mediated diseases and diabetic nephropathy

(2020) Temitope Isaac Adelusi et al.   BIOMEDICINE & PHARMACOTHERAPY

Metabolism and Pharmacokinetics of Phytochemicals in the Human Body

(2020) Pooja Rathaur et al.   CURRENT DRUG METABOLISM

Radiomodulatory effect of a non-electrophilic NQO1 inducer identified in a screen of new 6, 8-diiodoquinolin-4(3H)-ones carrying a sulfonamide moiety

(2020) Aiten M. Soliman et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis of C17-[5-methyl-1,3]-oxazoles by N-propargylation of triterpenic acids and evaluation of their cytotoxic activity

(2020) E. F. Khusnutdinova et al.   NATURAL PRODUCT RESEARCH

Ferroptosis inhibitory constituents from the fruits of Cullen corylifolium

(2020) Aftab Yaseen et al.   NATURAL PRODUCT RESEARCH

Discovery of 4-Anilinoquinolinylchalcone Derivatives as Potential NRF2 Activators

(2020) Yu-Tse Kao et al.   MOLECULES

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

(2020) Javier Vázquez et al.   MOLECULES

An Overview of Scoring Functions Used for Protein–Ligand Interactions in Molecular Docking

(2019) Jin Li et al.   Interdisciplinary Sciences-Computational Life Sciences

Possible involvement of transcriptional activation of nuclear factor erythroid 2-related factor 2 (Nrf2) in the protective effect of caffeic acid on paraquat-induced oxidative damage in Drosophila melanogaster

(2019) Ricardo Gomes dos Santos Nunes et al.   PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY

Oxidative Stress and Cancer

(2019) James E. Klaunig   CURRENT PHARMACEUTICAL DESIGN

Oxidative Stress: A Key Modulator in Neurodegenerative Diseases

(2019) Anju Singh et al.   MOLECULES

A comprehensive review on the determination of enzymatic assay and nonenzymatic antioxidant activities

(2019) Zainol Haida et al.   Food Science & Nutrition

NRF2/ARE pathway negatively regulates BACE1 expression and ameliorates cognitive deficits in mouse Alzheimer’s models

(2019) Gahee Bahn et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Refinement and Rescoring of Virtual Screening Results

(2019) Giulio Rastelli et al.   Frontiers in Chemistry

Virtual Screening Techniques in Drug Discovery: Review and Recent Applications

(2019) Sheisi Fonseca Leite da Silva Rocha et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Molecular Docking: Shifting Paradigms in Drug Discovery

(2019) Luca Pinzi et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Oxidative Stress in Cardiovascular Diseases: Still a Therapeutic Target?

(2019) Thomas Senoner et al.   Nutrients

Theoretical Study of the Antioxidant Activity of Quercetin Oxidation Products

(2019) Alejandro Vásquez-Espinal et al.   Frontiers in Chemistry

Interaction Energetics and Druggability of the Protein–Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2)

(2019) Mengqi Zhong et al.   BIOCHEMISTRY

Computational Fragment-Based Drug Design: Current Trends, Strategies, and Applications

(2018) Yuemin Bian et al.   AAPS Journal

Apigenin prevents metabolic syndrome in high-fructose diet-fed mice by Keap1-Nrf2 pathway

(2018) Min Yang et al.   BIOMEDICINE & PHARMACOTHERAPY

Pterostilbene Decreases Cardiac Oxidative Stress and Inflammation via Activation of AMPK/Nrf2/HO-1 Pathway in Fructose-Fed Diabetic Rats

(2018) Ramoji Kosuru et al.   CARDIOVASCULAR DRUGS AND THERAPY

Oxidative stress in autoimmune rheumatic diseases

(2018) Miranda J. Smallwood et al.   FREE RADICAL BIOLOGY AND MEDICINE

The involvement of Nrf2 antioxidant signalling pathway in the protection of monocrotaline-induced hepatic sinusoidal obstruction syndrome in rats by (+)-catechin hydrate

(2018) Xiaoqi Jing et al.   FREE RADICAL RESEARCH

An integrated structure- and pharmacophore-based MMP-12 virtual screening

(2018) Mohammad Ramezani et al.   MOLECULAR DIVERSITY

Effects of bioactive constituents in the Traditional Chinese Medicinal formula Si–Wu–Tang on Nrf2 signaling and neoplastic cellular transformation

(2018) Mandy M. Liu et al.   PHYTOMEDICINE

Liquiritigenin and liquiritin alleviated MCT-induced HSOS by activating Nrf2 antioxidative defense system

(2018) Zhenlin Huang et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Computer-Aided Design and Synthesis of 1-{4-[(3,4-Dihydroxybenzylidene)amino]phenyl}-5-oxopyrrolidine-3-carboxylic Acid as an Nrf2 Enhancer

(2018) Shirin Kahremany et al.   ChemPlusChem

Emerging Understanding of the Mechanism of Action for Dimethyl Fumarate in the Treatment of Multiple Sclerosis

(2018) Elizabeth A. Mills et al.   Frontiers in Neurology

Molecular pathways associated with oxidative stress in diabetes mellitus

(2018) Osasenaga Macdonald Ighodaro   BIOMEDICINE & PHARMACOTHERAPY

Role of secondary metabolites in plant defense against pathogens

(2018) Madiha Zaynab et al.   MICROBIAL PATHOGENESIS

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

(2018) Veronica Salmaso et al.   Frontiers in Pharmacology

Effects of a novel biflavonoid of Lonicera japonica flower buds on modulating apoptosis under different oxidative conditions in hepatoma cells

(2018) Haoqiang Wan et al.   PHYTOMEDICINE

Sulforaphane reduces hepatic glucose production and improves glucose control in patients with type 2 diabetes

(2017) Annika S. Axelsson et al.   Science Translational Medicine

Natural Polyphenol Chlorogenic Acid Protects Against Acetaminophen-Induced Hepatotoxicity by Activating ERK/Nrf2 Antioxidative Pathway

(2017) Mengjuan Wei et al.   TOXICOLOGICAL SCIENCES

Differential roles of 3-Hydroxyflavone and 7-Hydroxyflavone against nicotine-induced oxidative stress in rat renal proximal tubule cells

(2017) Bidisha Sengupta et al.   PLoS One

Virtual Screening Techniques and Current Computational Infrastructures

(2016) Jason H. Haga et al.   CURRENT PHARMACEUTICAL DESIGN

Computer Aided Drug Design: Success and Limitations

(2016) Mohammad Hassan Baig et al.   CURRENT PHARMACEUTICAL DESIGN

Synthesis, molecular modeling and NAD(P)H:quinone oxidoreductase 1 inducer activity of novel 2-phenylquinazolin-4-amine derivatives

(2016) Mostafa M. Ghorab et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Discovery and Development of Kelch-like ECH-Associated Protein 1. Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein–Protein Interaction Inhibitors: Achievements, Challenges, and Future Directions

(2016) Zheng-Yu Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Multiple regulations of Keap1/Nrf2 system by dietary phytochemicals

(2016) Si Qin et al.   MOLECULAR NUTRITION & FOOD RESEARCH

Small molecules, big targets: drug discovery faces the protein–protein interaction challenge

(2016) Duncan E. Scott et al.   NATURE REVIEWS DRUG DISCOVERY

Oxidative Stress and Inflammation: What Polyphenols Can Do for Us?

(2016) Tarique Hussain et al.   Oxidative Medicine and Cellular Longevity

NAD(P)H:quinone oxidoreductase 1 inducer activity of some novel anilinoquinazoline derivatives

(2016) Reem Arafa et al.   Drug Design Development and Therapy

Non-electrophilic modulators of the canonical Keap1/Nrf2 pathway

(2015) B.G. Richardson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structural and Dynamic Characterization of Mutated Keap1 for Varied Affinity toward Nrf2: A Molecular Dynamics Simulation Study

(2015) I-Chung Cheng et al.   Journal of Chemical Information and Modeling

Design, Synthesis, and Evaluation of Triazole Derivatives That Induce Nrf2 Dependent Gene Products and Inhibit the Keap1–Nrf2 Protein–Protein Interaction

(2015) Hélène C. Bertrand et al.   JOURNAL OF MEDICINAL CHEMISTRY

Antioxidant Phytochemicals for the Prevention and Treatment of Chronic Diseases

(2015) Yu-Jie Zhang et al.   MOLECULES

iPPI-DB: an online database of modulators of protein–protein interactions

(2015) Céline M. Labbé et al.   NUCLEIC ACIDS RESEARCH

Ligand deconstruction: Why some fragment binding positions are conserved and others are not

(2015) Dima Kozakov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Lessons from Hot Spot Analysis for Fragment-Based Drug Discovery

(2015) David R. Hall et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation

(2015) Mikiya Satoh et al.   FEBS Open Bio

1,4-Naphthoquinone, a pro-oxidant, suppresses immune responses via KEAP-1 glutathionylation

(2014) Lokesh Gambhir et al.   BIOCHEMICAL PHARMACOLOGY

Small-Molecule Inhibitors of Protein-Protein Interactions: Progressing toward the Reality

(2014) Michelle R. Arkin et al.   CHEMISTRY & BIOLOGY

Nrf2 and Redox Status in Prediabetic and Diabetic Patients

(2014) Angélica Jiménez-Osorio et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

(2014) Chunlin Zhuang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Potent Keap1–Nrf2 Protein–Protein Interaction Inhibitor Based on Molecular Binding Determinants Analysis

(2014) Zheng-Yu Jiang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Super Natural II—a database of natural products

(2014) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

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

(2013) Longqin Hu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Discovery of Novel Akt2 Inhibitors

(2013) Jia Fei et al.   International Journal of Medical Sciences

Kinetic, Thermodynamic, and Structural Characterizations of the Association between Nrf2-DLGex Degron and Keap1

(2013) Toshiaki Fukutomi et al.   MOLECULAR AND CELLULAR BIOLOGY

Bardoxolone Methyl in Type 2 Diabetes and Stage 4 Chronic Kidney Disease

(2013) Dick de Zeeuw et al.   NEW ENGLAND JOURNAL OF MEDICINE

Novel protein–protein interaction inhibitor of Nrf2–Keap1 discovered by structure-based virtual screening

(2013) Hao-Peng Sun et al.   MedChemComm

TIMBAL v2: update of a database holding small molecules modulating protein–protein interactions

(2013) Alicia P. Higueruelo et al.   Database-The Journal of Biological Databases and Curation

The Keap1-Nrf2 pathway: Mechanisms of activation and dysregulation in cancer

(2013) Emilia Kansanen et al.   Redox Biology

Discovery of Potent, Novel Nrf2 Inducers Via Quantum Modeling, Virtual Screening, andIn VitroExperimental Validation

(2012) Tracy P. Williamson et al.   Chemical Biology & Drug Design

Ligand–receptor interaction platforms and their applications for drug discovery

(2012) Ye Fang   Expert Opinion on Drug Discovery

Small Molecule Modulators of Keap1-Nrf2-ARE Pathway as Potential Preventive and Therapeutic Agents

(2012) Sadagopan Magesh et al.   MEDICINAL RESEARCH REVIEWS

FTMAP: extended protein mapping with user-selected probe molecules

(2012) C. H. Ngan et al.   NUCLEIC ACIDS RESEARCH

Modification of Keap1 Cysteine Residues by Sulforaphane

(2011) Chenqi Hu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Integrating Virtual Screening and Combinatorial Chemistry for Accelerated Drug Discovery

(2011) Fabian Lopez-Vallejo et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Molecular mechanisms of the Keap1-Nrf2 pathway in stress response and cancer evolution

(2011) Keiko Taguchi et al.   GENES TO CELLS

HotRegion: a database of predicted hot spot clusters

(2011) E. Cukuroglu et al.   NUCLEIC ACIDS RESEARCH

Predictions of Hot Spot Residues at Protein-Protein Interfaces Using Support Vector Machines

(2011) Stefano Lise et al.   PLoS One

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

Select Heterozygous Keap1 Mutations Have a Dominant-Negative Effect on Wild-Type Keap1 In Vivo

(2010) T. Suzuki et al.   CANCER RESEARCH

HotPoint: hot spot prediction server for protein interfaces

(2010) N. Tuncbag et al.   NUCLEIC ACIDS RESEARCH

Keap1 is a forked-stem dimer structure with two large spheres enclosing the intervening, double glycine repeat, and C-terminal domains

(2010) T. Ogura et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cul3-mediated Nrf2 ubiquitination and antioxidant response element (ARE) activation are dependent on the partial molar volume at position 151 of Keap1

(2009) Aimee L. Eggler et al.   BIOCHEMICAL JOURNAL

Fragment-based identification of druggable ‘hot spots’ of proteins using Fourier domain correlation techniques

(2009) Ryan Brenke et al.   BIOINFORMATICS

Predicting druggable binding sites at the protein–protein interface

(2008) Jonathan C. Fuller et al.   DRUG DISCOVERY TODAY

The Antioxidant Defense System Keap1-Nrf2 Comprises a Multiple Sensing Mechanism for Responding to a Wide Range of Chemical Compounds

(2008) M. Kobayashi et al.   MOLECULAR AND CELLULAR BIOLOGY