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Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study
STAT3 belongs to a family of seven transcription factors. It plays an important role in activating the transcription of various genes involved in a...
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Blockage of PHLPP1 protects against myocardial ischemia/reperfusion injury in diabetic mice via activation of STAT3 signaling
Diabetes can exacerbate myocardial ischemia/reperfusion (IR) injury. However, the sensitivity to IR injury and the underlying mechanisms in diabetic...
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LCN2 Promotes Proliferation and Glycolysis by Activating the JAK2/STAT3 Signaling Pathway in Hepatocellular Carcinoma
This study aimed to explore the molecular mechanism of LCN2 regulating aerobic glycolysis on abnormal proliferation of HCC cells. Based on the...
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Colorectal cancer tumor stem cells mediate bevacizumab resistance through the signal IL-22-STAT3 signaling pathway
Bevacizumab is the standard treatment for colorectal cancer (CRC) in the advanced stage. However, poor diagnosis identified due to the bevacizumab...
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Selective inhibitors of JAK1 targeting an isoform-restricted allosteric cysteine
The Janus tyrosine kinase (JAK) family of non-receptor tyrosine kinases includes four isoforms (JAK1, JAK2, JAK3, and TYK2) and is responsible for...
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Graphene quantum dots rescue angiogenic retinopathy via blocking STAT3/Periostin/ERK signaling
BackgroundPathological retinal angiogenesis resulting from a variety of ocular diseases including oxygen induced retinopathy, diabetic retinopathy...
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Identification of selective inhibitors for Janus kinase 1: an integrated drug repurposing strategy for breast cancer
Breast cancer is the most common type of cancer and is responsible for most cancer-related deaths. Existing breast cancer treatments have inherent...
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Zerumbone Treatment Upregulates Hyaluronic Acid Synthesis via the MAPK, CREB, STAT3, and NF-κB Signaling Pathways in HaCaT Cells
Hyaluronic acid (HA), a hydrophilic molecule and a natural skin moisturizer, is produced by the enzyme HA synthase (HAS). Appropriate HA levels are...
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Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches
Nod-like receptor protein 3 (NLRP-3), is an intracellular sensor that is involved in inflammasome activation, and the aberrant expression of NLRP3 is...
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Biosensor-based active ingredient recognition system for screening TNF-α inhibitors from lotus leaves
Erhuangquzhi granules (EQG) have been clinically proven to be effective in nonalcoholic steatohepatitis (NASH) treatment. However, the active...
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Propofol inhibits proliferation, migration, invasion and promotes apoptosis by regulating HOST2/JAK2/STAT3 signaling pathway in ovarian cancer cells
We aimed to investigate the effect of propofol on the growth of human ovarian cancer cells ES2 and OVCAR-3 in vitro by regulating long non-coding RNA...
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Prospective virtual screening combined with bio-molecular simulation enabled identification of new inhibitors for the KRAS drug target
Lung cancer is a disease with a high mortality rate and it is the number one cause of cancer death globally. Approximately 12–14% of non-small cell...
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Synthesis and pharmacological evaluation of polyamine-diarylidenyl piperidone derivatives as potent antitumor agents
Two polyamine-diarylidenyl piperidone (DAP) derivatives, dimer polyamine-H-4073 and tetrameric polyamine-H-4073, were designed and synthesized as...
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A pragmatic pharmacophore informatics strategy to discover new potent inhibitors against pim-3
Pim-3 (proviral integration site moloney murine leukemia virus-3) is an oncogene which encodes proteins belonging to serine/threonine kinase family...
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Virtual Screening, Molecular Docking, and Dynamic Simulations Revealed TGF-β1 Potential Inhibitors to Curtail Cervical Cancer Progression
Cervical cancer is one of the main causes of cancer death in women globally, and its epidemiology is similar to that of a low-infectious venereal...
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Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach
Biguanide derivatives exhibit a wide variety of therapeutic applications, including anti-cancer effects. Metformin is an effective anti-cancer agent...
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Edible and cation-free kiwi fruit derived vesicles mediated EGFR-targeted siRNA delivery to inhibit multidrug resistant lung cancer
Clinically, activated EGFR mutation associated chemo-drugs resistance has severely threaten NSCLC patients. Nanoparticle based small interfering RNA...
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TAK-242 ameliorates DSS-induced colitis by regulating the gut microbiota and the JAK2/STAT3 signaling pathway
BackgroundThe goal of the present study was to investigate the effects of TAK-242 on the gut microbiota and the TLR4/JAK2/STAT3 signaling pathway in...
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Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors
CHK1 is a promising molecular target that gained immense attention recently for the development of cancer therapeutics. In this study, a...
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Synthesis and pharmacological evaluation of 1,3,4-thiadiazole bearing pyrimidine derivatives as STAT3 inhibitor for treatment of breast cancer
Novel scaffold of 1,3,4-thiadiazolo-(3,2-α)-pyrimidine-6-carbonitrile derivatives was designed based on SAR of known inhibitors of STAT3 and...
