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Results for "

Molecular dynamics simulation

" in MedChemExpress (MCE) Product Catalog:

6

Inhibitors & Agonists

1

Peptides

Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-169056
    SLC7A11-IN-2

    		Reactive Oxygen Species Cancer
    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 .
    SLC7A11-IN-2
  • HY-162509
    YS07

    		VEGFR Cancer
    YS07 is a potent VEGFR-2 inhibitor. Molecular dynamics simulation study revealed sustained interactions of YS07 with key amino acids of VEGFR-2 at a run time of 100 ns. YS07 can be used for anticancer research .
    YS07
  • HY-121042
    BSBM6

    		Amyloid-β Others
    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.
    BSBM6
  • HY-158792
    GK241

    		Others Others
    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.
    GK241
  • HY-163360
    PI3Kα-IN-19

    		PI3K Cancer
    PI3Kα-IN-19 (Compound 1) is a PI3Kα inhibitor with a targeted binding site at the p110α catalytic subunit. PI3Kα is one of the most common dysregulated kinases used in cancer research .
    PI3Kα-IN-19
  • HY-P10424
    OPBP-1

    		PD-1/PD-L1 Cancer
    OPBP-1 is a D-peptide obtained by phage display screening, molecular docking and molecular dynamics simulation. OPBP-1 has high stability and strong antitumor and oral activity. OPBP-1 can selectively bind PD-L1 protein, significantly block the interaction between PD-1 and PD-L1, and this blocking effect helps to restore and improve the function of T lymphocytes and reduce the proportion of bone marrow derived suppressor cells (MDSCs) to combat tumor-induced immune escape. OPBP-1 can be used in cancer immunotherapy research .
    OPBP-1

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