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Results for "

Molecular dynamics

" in MedChemExpress (MCE) Product Catalog:

20

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3

Peptides

2

Natural
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Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-163109
    Carbonic anhydrase inhibitor 16

    		Carbonic Anhydrase Infection
    Carbonic anhydrase inhibitor 16 (compound 1) is a dengue protease inhibitor with inhibitory activity against carbonic anhydrase hCA I and hCA II (Ki: 28.5 nM, 2.2 nM) .
    Carbonic anhydrase inhibitor 16
  • HY-N12410
    3,5-Diprenyl-4-hydroxyacetophenone

    		Others Others
    3,5-Diprenyl-4-hydroxyacetophenone (compound 8) is a calmodulin-targeting molecule compound isolated from the aerial parts of Ageratina grandifolia .
    3,5-Diprenyl-4-hydroxyacetophenone
  • 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-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-162339
    BChE-IN-30

    		Cholinesterase (ChE) Neurological Disease
    BChE-IN-30 (compound (R)-37a) is a BChE inhibitor (IC50: 5 nM) with anti-inflammatory activity and low toxicity. BChE-IN-30 can improve cognitive deficits induced by scopolamine and Aβ1-42 peptide and can be used in the study of late-stage AD .
    BChE-IN-30
  • 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-176744
    HER2-IN-22

    		EGFR Apoptosis Cancer
    HER2-IN-22 is a potent and selective HER2 inhibitor with an IC50 of 215 μM. HER2-IN-22 possesses killing activity against various tumor cells and can induce cell apoptosis. HER2-IN-22 significantly inhibits tumor growth. HER2-IN-22 can be used in the study for tumors such as HER2+ breast cancer .
    HER2-IN-22
  • 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
  • HY-P1704
    Cyclosporin E

    11-Demethylcyclosporin A

    		 Biochemical Assay Reagents Infection
    Cyclosporin E (11-Demethylcyclosporin A) is a cyclic oligopeptide that can be isolated from fungi such as TTrichoderma polysporum and other imperfect fungi. Cyclosporin E belongs to the Cyclosporins family. Cyclosporin E can be used for studying the structure-activity relationships and molecular dynamic properties of cyclosporin compounds. As a structural control compound, Cyclosporin E holds significant research value in the fields of medicinal chemistry and biophysics .
    Cyclosporin E
  • HY-170955
    HA-CD44 interaction inhibitor 3

    		Transmembrane Glycoprotein Cancer
    HA-CD44 interaction inhibitor 3 (compound 5d) is a Hyaluronic acid (HY-B0633A) (HA)-CD44 interaction inhibitor with antiproliferative activities. HA-CD44 interaction inhibitor 3 inhibits MDA-MB-231 (CD44++) cells and MCF-7 cells (CD44--) with EC50s of 4.24 μM and 14.74 μM, respectively. HA-CD44 interaction inhibitor 3 shows the potential for cancer research .
    HA-CD44 interaction inhibitor 3
  • HY-162518
    Eg5-IN-3

    		Kinesin Microtubule/Tubulin Cancer
    Eg5-IN-3 (5) is an Eg5 inhibitor that targets the novel allosteric pocket (α4/α6/L11). Eg5-IN-3 (5) causes tubulin assembly distortion with irregular morphology, resulting in a typical mitotic arrest similar to Monastrol (HY-101071A) .
    Eg5-IN-3
  • HY-155349
    AChE/BuChE-IN-4

    		Cholinesterase (ChE) Neurological Disease
    AChE/BuChE-IN-4(compound 4a) is aorally activeandbrain-penetrantmultitarget-directedAChE/BuChEinhibitor againstAChEandBuChE, with theIC50of 2.08 and 7.41 μM .
    AChE/BuChE-IN-4
  • HY-117093
    H8-A5

    		HDAC Cancer
    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.
    H8-A5
  • HY-144718
    PTP1B-IN-17

    		Phosphatase Metabolic Disease
    PTP1B-IN-17 (Compound 45), a potential selective benzimidazole derivative, acts as a protein tyrosine phosphatase 1B (PTP1B) inhibitor with a Ki of 30.2 μM. PTP1B-IN-17 can be used for the research of type 2 diabetes.
    PTP1B-IN-17
  • HY-144716
    PTP1B-IN-19

    		Phosphatase Metabolic Disease
    PTP1B-IN-19 (Compound 43), a potential selective benzimidazole derivative, acts as a protein tyrosine phosphatase 1B (PTP1B) inhibitor with a Ki of 23.3 μM. PTP1B-IN-19 can be used for the research of type 2 diabetes.
    PTP1B-IN-19
  • HY-144713
    PTP1B-IN-16

    		Phosphatase Metabolic Disease
    PTP1B-IN-16 (Compound 46), a potential selective benzimidazole derivative, acts as a protein tyrosine phosphatase 1B (PTP1B) inhibitor with a Ki of 12.6 μM. PTP1B-IN-16 can be used for the research of type 2 diabetes.
    PTP1B-IN-16
  • HY-155137
    CHBO4

    		Monoamine Oxidase Reactive Oxygen Species (ROS) Neurological Disease
    CHBO4 is a potent, reversible, competitive, and selective hMAO-B inhibitor with an IC50 value of 0.031 μM in CHBO subseries and an Ki value of 0.010 ± 0.005 μM. CHBO4 reduce cell damage by scavenging intracellular reactive oxygen species (ROS). CHBO4 can be used for Parkinson's Disease (PD) research .
    CHBO4
  • HY-169056
    SLC7A11-IN-2

    		Reactive Oxygen Species (ROS) 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-P10053
    sPLA2-IIA Inhibitor

    		Phospholipase Metabolic Disease
    sPLA2-IIA Inhibitor is a cyclic pentapeptide analog of FLSYK (cyclic 2-Nal-Leu-Ser-2-Nal-Arg (c2)), that binds to hGIIA (human IIA phospholipase A2) and inhibits its hydrolytic ability. sPLA2 is a member of the esterase superfamily that catalyzes the hydrolysis of the ester bond at the sn-2 position of glycerophospholipids, releasing free fatty acids such as arachidonic acid and lysophospholipids .
    sPLA2-IIA Inhibitor

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