AIMC Topic: Xenograft Model Antitumor Assays

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Machine learning-powered discovery of a novel berberine derivative inducing SCD-dependent ferroptosis in osteosarcoma.

Journal of translational medicine
BACKGROUND: Despite decades of therapeutic development, osteosarcoma survival remains poor. Although berberine (BBR) shows anti-tumor activity, its efficacy is limited. We addressed this through structural modification and machine learning-guided dis...

Evaluation of (Z)-endoxifen as a potential therapy for glioblastoma multiforme through computational and experimental analyses.

Scientific reports
(Z)-endoxifen (endoxifen) is the active metabolite of tamoxifen. Endoxifen is a potent antiestrogen that binds and blocks estrogen receptor alpha (ERα) and estrogen receptor beta (ERβ). Early-phase clinical trials have shown that endoxifen has promis...

SLC25A39 regulates Hedgehog signaling to promote tumor progression and sorafenib resistance in hepatocellular carcinoma.

Scientific reports
Sorafenib is the standard treatment for advanced hepatocellular carcinoma (HCC), yet resistance limits its efficacy. The Hedgehog (HH) signaling pathway contributes to drug resistance by maintaining HCC stem cell characteristics, but its role at the ...

Accelerated Discovery of : A Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-Cell Malignancies.

Journal of medicinal chemistry
MALT1 is a key component of the CARD11-BCL10-MALT1 (CBM) complex downstream from BTK on the B-cell receptor signaling pathway. It is a key mediator of NF-κB signaling and considered a potential therapeutic target for several subtypes of non-Hodgkin's...

Discovery of Novel 4,5-Dihydropyrrolo[3,4-]pyrazol-6()-one-Based Tubulin Inhibitors Targeting Colchicine Binding Site with Potent Anti-Ovarian Cancer Activity.

Journal of medicinal chemistry
To address the toxicity of current microtubule inhibitors, we employed the GeminiMol deep learning model to screen the Zinc20 database, identifying a novel 4,5-dihydropyrrolo[3,4-]pyrazol-6(2)-one scaffold () targeting the colchicine binding site. Su...

Harnessing artificial intelligence to identify Bufalin as a molecular glue degrader of estrogen receptor alpha.

Nature communications
Target identification in natural products plays a critical role in the development of innovative drugs. Bufalin, a compound derived from traditional medicines, has shown promising anti-cancer activity; however, its precise molecular mechanism of acti...

Ligand supplementation restores the cancer therapy efficacy of the antirheumatic drug auranofin from serum inactivation.

Nature communications
Auranofin, an FDA-approved antirheumatic gold drug, has gained ongoing interest in clinical studies for treating advanced or recurrent tumors. However, gold ion's dynamic thiol exchange nature strongly attenuates its bioactivity due to the fast forma...

Deep learning model enables the discovery of a novel BET inhibitor YD-851.

Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie
BET inhibitor is a novel strategy in tumor therapy based on targeting epigenetic mechanism. In recent decades, dozens of clinical trials have been conducted to validate the potential efficacy of the first-generation BET inhibitors in refractory cance...

Artificial intelligence-driven discovery of YH395A: A novel TGFβR1 inhibitor with potent anti-tumor activity against triple-negative breast cancer.

Cell communication and signaling : CCS
Characterized by high malignancy and limited treatment efficacy, triple-negative breast cancer (TNBC) remains a clinically challenging subtype within breast cancer classifications, marked by rapid progression and high mortality. Abnormal activation o...