Research graph
References from Anti-proliferative and anti-inflammatory potential of 2-chloro-3-((4-hydroxyphenyl)amino)naphthalene-1,4-dione through targeting TNF-α/IL-8 and NF-κB signaling in HCT116 cancer cells: a comprehensive in silico docking and in vitro study. Local targets link to admitted publications; unresolved targets remain external evidence.
Global cancer statistics 2022: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries
2024 · External reference
Research progress on the relationship between inflammation and colorectal cancer
10.1002/ags3.12517 · 2022 · External reference
Interleukin dynamics and their correlation with tumor aggressiveness in colorectal carcinoma
10.3390/ijms26147027 · 2025 · External reference
Dynamics of inflammatory signals within the tumor microenvironment
10.5493/wjem.v15.i2.102285 · 2025 · External reference
NF-κB pathway and angiogenesis: insights into colorectal cancer development and therapeutic targets
10.1186/s40001-024-02168-w · 2024 · External reference
NF-kappaB in biology and targeted therapy: new insights and translational implications
10.1038/s41392-024-01757-9 · 2024 · External reference
The NF-kappaB family of transcription factors and its regulation
10.1101/cshperspect.a000034 · 2009 · External reference
Inflammation and tumor progression: signaling pathways and targeted intervention
10.1038/s41392-021-00658-5 · 2021 · External reference
NF-kappaB and apoptosis: colorectal cancer progression and novel strategies for treatment
10.1186/s40001-025-02734-w · 2025 · External reference
NF-kappaB in inflammation and cancer
10.1038/s41423-025-01310-w · 2025 · External reference
NF-kappaB function in growth control: regulation of cyclin D1 expression and G0/G1-to-S-phase transition
10.1128/mcb.19.4.2690 · 1999 · External reference
Targeting the NF-κB pathway in cancer: mechanisms, resistance, and therapeutic potential across tumor types
10.3390/ph18111764 · 2025 · External reference
Role of tumor necrosis factor-alpha in the central nervous system: a focus on autoimmune disorders
10.3389/fimmu.2023.1213448 · 2023 · External reference
Regulation of NF-kappaB by TNF family cytokines
10.1016/j.smim.2014.05.004 · 2014 · External reference
NF-κB in inflammation and cancer
10.1038/s41423-025-01310-w · 2025 · External reference
Interleukin-8 is associated with proliferation, migration, angiogenesis and chemosensitivity in vitro and in vivo in Colon cancer cell line models
10.1002/ijc.25562 · 2011 · External reference
Pro-tumorigenic and anti-tumorigenic roles of pro-inflammatory cytokines in cancer
2025 · External reference
New acetamide-sulfonamide scaffolds with potential renal radiomodulatory effects: insights into NF-κB pathway interactions
10.1016/j.bioorg.2025.108439 · 2025 · External reference
Discovery of novel NF-кB inhibitor based on scaffold hopping: 1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine
10.1016/j.ejmech.2020.112366 · 2020 · External reference
Plumbagin (5-Hydroxy-2-methyl-1,4-naphthoquinone) suppresses NF-κB activation and NF-κB-regulated gene products through modulation of p65 and IκBα Kinase activation, leading to potentiation of apoptosis induced by cytokine and chemotherapeutic agents
10.1074/jbc.m601595200 · 2006 · External reference
Growth inhibition and induction of apoptosis in human oral squamous cell carcinoma Tca-8113 cell lines by Shikonin was partly through the inactivation of NF-kappaB pathway
10.1002/ptr.2340 · 2008 · External reference
Discovery of Anilino-1,4-naphthoquinones as potent EGFR tyrosine kinase inhibitors: synthesis, biological evaluation, and comprehensive molecular modeling
10.1021/acsomega.2c01188 · 2022 · External reference
Anilino-1,4-naphthoquinones as potent mushroom tyrosinase inhibitors: in vitro and in silico studies
10.1080/14756366.2024.2357174 · 2024 · External reference
Unlocking the potential of 1,4-naphthoquinones: a comprehensive review of their anticancer properties
10.1016/j.ejmech.2024.116249 · 2024 · External reference
Aromatase inhibitory, anti-proliferative, and apoptosis-inducing effects of naphthoquinone-triazole derivatives for potential anti-breast cancer agents: in vitro and molecular docking studies
10.1016/j.bbrc.2026.153683 · 2026 · External reference
The SWISS-MODEL Repository: new features and functionalities
10.1093/nar/gkj056 · 2006 · External reference
Web servers and services for electrostatics calculations with APBS and PDB2PQR
10.1002/jcc.21720 · 2011 · External reference
Marvin: a tool kit for streamlined access and visualization of the SDSS-IV MaNGA data set
10.3847/1538-3881/ab2634 · 2019 · External reference
ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB
10.1021/acs.jctc.5b00255 · 2015 · External reference
Development and testing of a general amber force field
10.1002/jcc.20035 · 2004 · External reference
A modified TIP3P water potential for simulation with Ewald summation
10.1063/1.1808117 · 2004 · External reference
Recent developments in amber biomolecular simulations
10.1021/acs.jcim.5c01063 · 2025 · External reference
An overview of the Amber biomolecular simulation package
10.1002/wcms.1121 · 2013 · External reference
Molecular dynamics with coupling to an external bath
10.1063/1.448118 · 1984 · External reference
Synchronization of trajectories in canonical molecular-dynamics simulations: observation, explanation, and exploitation
10.1063/1.1667473 · 2004 · External reference
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations
10.1002/1096-987x(20010415)22:5<501::aid-jcc1021>3.0.co;2-v · 2001 · External reference
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh ewald
10.1021/ct400314y · 2013 · External reference
PTRAJ and CPPTRAJ: software for processing and analysis of molecular dynamics trajectory data
10.1021/ct400341p · 2013 · External reference
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
10.1021/ci100275a · 2011 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
Recent developments and applications of the MMPBSA method
10.3389/fmolb.2017.00087 · 2017 · External reference
UCSF ChimeraX: structure visualization for researchers, educators, and developers
10.1002/pro.3943 · 2021 · External reference
Synthesis, anti-proliferation, apoptosis induction in breast cancer cells, and aromatase inhibition of coumarin-triazole hybrids: in vitro and in silico studies
10.1016/j.abb.2025.110308 · 2025 · External reference
Comprehensive analysis of cellular metrics: from proliferation to mitochondrial membrane potential and cell death in a single sample
10.1038/s41420-025-02391-2 · 2025 · External reference
MLN120B, a novel IkappaB kinase beta inhibitor, blocks multiple myeloma cell growth in vitro and in vivo
10.1158/1078-0432.ccr-05-2501 · 2006 · External reference
NF-κB p65 dimerization and DNA-binding is important for inflammatory gene expression
10.1096/fj.201801638r · 2019 · External reference
Discovery of pharmacological agents for triple-negative breast cancer (TNBC): molecular docking and molecular dynamic simulation studies on 5-lipoxygenase (5-LOX) and nuclear factor kappa B (NF-κB)
10.1080/07391102.2023.2250449 · 2024 · External reference
Identification of human IKK-2 inhibitors of natural origin (part I): modeling of the IKK-2 kinase domain, virtual screening and activity assays
10.1371/journal.pone.0016903 · 2011 · External reference
Crystal structure of inhibitor of κB kinase β
10.1038/nature09853 · 2011 · External reference
4-Phenyl-7-azaindoles as potent and selective IKK2 inhibitors
10.1016/j.bmcl.2009.03.034 · 2009 · External reference
Virtual structure-based docking and molecular dynamics of FDA-approved drugs for the identification of potential IKKB inhibitors possessing dopaminergic activity in Alzheimer's disease
10.1007/s11696-022-02598-y · 2023 · External reference
10.1016/j.bioorg.2026.109667
10.1016/j.bioorg.2026.109667 · 2026 · External reference
From plants to therapies: exploring the pharmacology of coumestrol for neurological conditions
10.2174/0109298673250784231011094322 · 2024 · External reference
Tumor necrosis factor-alpha's role in the pathophysiology of Colon cancer
10.3390/diseases13060185 · 2025 · External reference
Interleukin-8 in colorectal cancer: a systematic review and meta-analysis of its potential role as a prognostic biomarker
10.3390/biomedicines10102631 · 2022 · External reference
1,4-naphthoquinones: from oxidative damage to cellular and inter-cellular signaling
10.3390/molecules190914902 · 2014 · External reference
Biological activity of naphthoquinones derivatives in the search of anticancer lead compounds
10.3390/toxins15050348 · 2023 · External reference
Naphthoquinones and derivatives as potential anticancer agents: an updated review
10.1016/j.cbi.2022.110198 · 2022 · External reference
Redox-directed cancer therapeutics: molecular mechanisms and opportunities
10.1089/ars.2009.2541 · 2009 · External reference
Drug-induced oxidative stress in cancer treatments: Angel or devil?
10.1016/j.redox.2023.102754 · 2023 · External reference
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations
10.1002/1096-987x(20010415)22:5<501::aid-jcc1021>3.0.co;2-v · ExternalCitation · doi-reference
Research progress on the relationship between inflammation and colorectal cancer
10.1002/ags3.12517 · ExternalCitation · doi-reference
Interleukin-8 is associated with proliferation, migration, angiogenesis and chemosensitivity in vitro and in vivo in Colon cancer cell line models
10.1002/ijc.25562 · ExternalCitation · doi-reference
Development and testing of a general amber force field
10.1002/jcc.20035 · ExternalCitation · doi-reference
Web servers and services for electrostatics calculations with APBS and PDB2PQR
10.1002/jcc.21720 · ExternalCitation · doi-reference
UCSF ChimeraX: structure visualization for researchers, educators, and developers
10.1002/pro.3943 · ExternalCitation · doi-reference
Growth inhibition and induction of apoptosis in human oral squamous cell carcinoma Tca-8113 cell lines by Shikonin was partly through the inactivation of NF-kappaB pathway
10.1002/ptr.2340 · ExternalCitation · doi-reference
An overview of the Amber biomolecular simulation package
10.1002/wcms.1121 · ExternalCitation · doi-reference
Virtual structure-based docking and molecular dynamics of FDA-approved drugs for the identification of potential IKKB inhibitors possessing dopaminergic activity in Alzheimer's disease
10.1007/s11696-022-02598-y · ExternalCitation · doi-reference
Synthesis, anti-proliferation, apoptosis induction in breast cancer cells, and aromatase inhibition of coumarin-triazole hybrids: in vitro and in silico studies
10.1016/j.abb.2025.110308 · ExternalCitation · doi-reference
Aromatase inhibitory, anti-proliferative, and apoptosis-inducing effects of naphthoquinone-triazole derivatives for potential anti-breast cancer agents: in vitro and molecular docking studies
10.1016/j.bbrc.2026.153683 · ExternalCitation · doi-reference
New acetamide-sulfonamide scaffolds with potential renal radiomodulatory effects: insights into NF-κB pathway interactions
10.1016/j.bioorg.2025.108439 · ExternalCitation · doi-reference
10.1016/j.bioorg.2026.109667
10.1016/j.bioorg.2026.109667 · ExternalCitation · doi-reference
4-Phenyl-7-azaindoles as potent and selective IKK2 inhibitors
10.1016/j.bmcl.2009.03.034 · ExternalCitation · doi-reference
Naphthoquinones and derivatives as potential anticancer agents: an updated review
10.1016/j.cbi.2022.110198 · ExternalCitation · doi-reference
Discovery of novel NF-кB inhibitor based on scaffold hopping: 1,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidine
10.1016/j.ejmech.2020.112366 · ExternalCitation · doi-reference
Unlocking the potential of 1,4-naphthoquinones: a comprehensive review of their anticancer properties
10.1016/j.ejmech.2024.116249 · ExternalCitation · doi-reference
Drug-induced oxidative stress in cancer treatments: Angel or devil?
10.1016/j.redox.2023.102754 · ExternalCitation · doi-reference
Regulation of NF-kappaB by TNF family cytokines
10.1016/j.smim.2014.05.004 · ExternalCitation · doi-reference
Recent developments in amber biomolecular simulations
10.1021/acs.jcim.5c01063 · ExternalCitation · doi-reference
ff14SB: improving the accuracy of protein side chain and backbone parameters from ff99SB
10.1021/acs.jctc.5b00255 · ExternalCitation · doi-reference
Discovery of Anilino-1,4-naphthoquinones as potent EGFR tyrosine kinase inhibitors: synthesis, biological evaluation, and comprehensive molecular modeling
10.1021/acsomega.2c01188 · ExternalCitation · doi-reference
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
10.1021/ci100275a · ExternalCitation · doi-reference
Routine microsecond molecular dynamics simulations with AMBER on GPUs. 2. Explicit solvent particle mesh ewald
10.1021/ct400314y · ExternalCitation · doi-reference
PTRAJ and CPPTRAJ: software for processing and analysis of molecular dynamics trajectory data
10.1021/ct400341p · ExternalCitation · doi-reference
Crystal structure of inhibitor of κB kinase β
10.1038/nature09853 · ExternalCitation · doi-reference
Inflammation and tumor progression: signaling pathways and targeted intervention
10.1038/s41392-021-00658-5 · ExternalCitation · doi-reference
NF-kappaB in biology and targeted therapy: new insights and translational implications
10.1038/s41392-024-01757-9 · ExternalCitation · doi-reference
Comprehensive analysis of cellular metrics: from proliferation to mitochondrial membrane potential and cell death in a single sample
10.1038/s41420-025-02391-2 · ExternalCitation · doi-reference
NF-κB in inflammation and cancer
10.1038/s41423-025-01310-w · ExternalCitation · doi-reference
Synchronization of trajectories in canonical molecular-dynamics simulations: observation, explanation, and exploitation
10.1063/1.1667473 · ExternalCitation · doi-reference
A modified TIP3P water potential for simulation with Ewald summation
10.1063/1.1808117 · ExternalCitation · doi-reference
Molecular dynamics with coupling to an external bath
10.1063/1.448118 · ExternalCitation · doi-reference
Plumbagin (5-Hydroxy-2-methyl-1,4-naphthoquinone) suppresses NF-κB activation and NF-κB-regulated gene products through modulation of p65 and IκBα Kinase activation, leading to potentiation of apoptosis induced by cytokine and chemotherapeutic agents
10.1074/jbc.m601595200 · ExternalCitation · doi-reference
Discovery of pharmacological agents for triple-negative breast cancer (TNBC): molecular docking and molecular dynamic simulation studies on 5-lipoxygenase (5-LOX) and nuclear factor kappa B (NF-κB)
10.1080/07391102.2023.2250449 · ExternalCitation · doi-reference
Anilino-1,4-naphthoquinones as potent mushroom tyrosinase inhibitors: in vitro and in silico studies
10.1080/14756366.2024.2357174 · ExternalCitation · doi-reference
Redox-directed cancer therapeutics: molecular mechanisms and opportunities
10.1089/ars.2009.2541 · ExternalCitation · doi-reference
The SWISS-MODEL Repository: new features and functionalities
10.1093/nar/gkj056 · ExternalCitation · doi-reference
NF-κB p65 dimerization and DNA-binding is important for inflammatory gene expression
10.1096/fj.201801638r · ExternalCitation · doi-reference
The NF-kappaB family of transcription factors and its regulation
10.1101/cshperspect.a000034 · ExternalCitation · doi-reference
NF-kappaB function in growth control: regulation of cyclin D1 expression and G0/G1-to-S-phase transition
10.1128/mcb.19.4.2690 · ExternalCitation · doi-reference
MLN120B, a novel IkappaB kinase beta inhibitor, blocks multiple myeloma cell growth in vitro and in vivo
10.1158/1078-0432.ccr-05-2501 · ExternalCitation · doi-reference
NF-κB pathway and angiogenesis: insights into colorectal cancer development and therapeutic targets
10.1186/s40001-024-02168-w · ExternalCitation · doi-reference
NF-kappaB and apoptosis: colorectal cancer progression and novel strategies for treatment
10.1186/s40001-025-02734-w · ExternalCitation · doi-reference
Identification of human IKK-2 inhibitors of natural origin (part I): modeling of the IKK-2 kinase domain, virtual screening and activity assays
10.1371/journal.pone.0016903 · ExternalCitation · doi-reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · ExternalCitation · doi-reference
From plants to therapies: exploring the pharmacology of coumestrol for neurological conditions
10.2174/0109298673250784231011094322 · ExternalCitation · doi-reference
Role of tumor necrosis factor-alpha in the central nervous system: a focus on autoimmune disorders
10.3389/fimmu.2023.1213448 · ExternalCitation · doi-reference
Recent developments and applications of the MMPBSA method
10.3389/fmolb.2017.00087 · ExternalCitation · doi-reference
Interleukin-8 in colorectal cancer: a systematic review and meta-analysis of its potential role as a prognostic biomarker
10.3390/biomedicines10102631 · ExternalCitation · doi-reference
Tumor necrosis factor-alpha's role in the pathophysiology of Colon cancer
10.3390/diseases13060185 · ExternalCitation · doi-reference
Interleukin dynamics and their correlation with tumor aggressiveness in colorectal carcinoma
10.3390/ijms26147027 · ExternalCitation · doi-reference
1,4-naphthoquinones: from oxidative damage to cellular and inter-cellular signaling
10.3390/molecules190914902 · ExternalCitation · doi-reference
Targeting the NF-κB pathway in cancer: mechanisms, resistance, and therapeutic potential across tumor types
10.3390/ph18111764 · ExternalCitation · doi-reference
Biological activity of naphthoquinones derivatives in the search of anticancer lead compounds
10.3390/toxins15050348 · ExternalCitation · doi-reference
Marvin: a tool kit for streamlined access and visualization of the SDSS-IV MaNGA data set
10.3847/1538-3881/ab2634 · ExternalCitation · doi-reference
Dynamics of inflammatory signals within the tumor microenvironment
10.5493/wjem.v15.i2.102285 · ExternalCitation · doi-reference
