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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
7 Results for "
Molecular dynamics
" in MedChemExpress (MCE) Product Catalog:
Products (7)
7 Results for "Molecular dynamics" in MCE Product Catalog:
Cat. No.: HY-169056
CAS No.: 14668-59-8
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SLC7A11-IN-2 (Compound 1) is an SLC7A11/xCT inhibitor. SLC7A11-IN-2 induces cell death in HeLa cells by lowering intracellular glutathione levels and increasing oxidative stress, thereby disrupting the oxidative balance within the cells, with an IC50 value of 10.23 μM. Molecular dynamics simulation analysis indicates that SLC7A11-IN-2 has a stronger binding affinity to SLC7A11 compared to Erastin (HY-15763). SLC7A11-IN-2 can be utilized in research within the field of cervical cancer .
Cat. No.: HY-P10424
CAS No.: 2378606-21-2
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4-Methylbenzyl cyanide is an organic chemical probe used to study intramolecular rotation properties. 4-Methylbenzyl cyanide is promising for research of NMR spectroscopy and physical chemistry research on molecular dynamics .
Cat. No.: HY-117093
CAS No.: 423731-10-6
H8-A5 is a novel human histone deacetylase 8 (HDAC8) inhibitor. A highly specific ZBG-based pharmacophore model was developed by incorporating a custom zinc-binding group (ZBG) feature. Pharmacophore-based virtual screening identified three novel HDAC8 inhibitors with low micromolar IC50 values (1.8-1.9 μM). Further studies showed that H8-A5 was more selective for HDAC8 than HDAC1/4 and exhibited antiproliferative activity in MDA-MB-231 cancer cells. Molecular docking and molecular dynamics studies showed that H8-A5 could bind to HDAC8, providing a good starting point for the development of HDAC8 inhibitors for cancer treatment.
Cat. No.: HY-121042
CAS No.: 1186629-63-9
BSBM6 is a compound with the activity of inhibiting Aβ aggregation and regulating Aβ aggregation. BSBM6 can be demonstrated to inhibit Aβ aggregation through molecular dynamics simulation and related experiments, reducing soluble oligomers, and providing structural guidance for the design of new aggregation regulating ligands.
Cat. No.: HY-158792
CAS No.: 1899930-93-8
GK241 (compound 31a-c) is a 2-oxoamide-based compound that has inhibitory activity against human and mouse group IIA secretory phospholipase A2 (GIIA sPLA2) (IC50 of 143 nM and 68 nM, respectively), and its inhibitory mechanism was studied by molecular dynamics simulation.
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
