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Results for "

Molecular dynamic simulations

" in MedChemExpress (MCE) Product Catalog:

7

Inhibitors & Agonists

1

Natural
Products

Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-178954
    IDO1-IN-32

    		Indoleamine 2,3-Dioxygenase (IDO) Cancer
    IDO1-IN-32 (Compound 45) is a potent and orally effective IDO1 inhibitor with an IC50 of 10 pM. IDO1-IN-32 exhibits significant anti-proliferative activity against Hela cells. IDO1-IN-32 can significantly inhibit tumor growth in CT26 and LCC transplanted mouse models by activating anti-tumor immunity. IDO1-IN-32 can be used for research on colon cancer and breast cancer .
    IDO1-IN-32
  • HY-168189
    HIV-1 inhibitor-76

    		HIV Infection
    HIV-1 inhibitor-76 (compound 9t-2) is a non-nucleoside reverse transcriptase inhibitor of HIV-1. HIV-1 inhibitor-76 can be used in anti-HIV research .
    HIV-1 inhibitor-76
  • HY-124987
    MRS4458

    		Endogenous Metabolite Inflammation/Immunology
    MRS4458 is a P2Y14 receptor antagonist with anti-inflammatory activity. MRS4458 mediates inflammatory activity by activating the motility of neutrophils. The design of MRS4458 is based on the interaction with the P2Y14 receptor and optimized by molecular dynamic simulation. MRS4458 performs well in terms of shape and complementarity with the receptor. The prediction that the 5-phenyl group of MRS4458 is substituted with thiophene is generally consistent with empirical results. The biological activity of MRS4458 was verified by fluorescence assay, showing its potent antagonistic effect .
    MRS4458
  • HY-157090
    AChE/MAO-B-IN-6

    		Monoamine Oxidase Cholinesterase (ChE) Neurological Disease
    AChE/MAO-B-IN-6 (compound 3a) is a dual inhibitor of AChE and h-MAO-B with potential to inhibit Alzheimer's disease .
    AChE/MAO-B-IN-6
  • HY-178941
    DHODH-IN-32

    		Dihydroorotate Dehydrogenase Apoptosis Caspase Reactive Oxygen Species (ROS) Cancer
    DHODH-IN-32 (Compound A1) is a DHODH inhibitor. DHODH-IN-32 shows significant cytotoxicity against NCI-60 cell lines, especially being sensitive to breast cancer, prostate cancer and leukemia cell lines. DHODH-IN-32 can induce cell apoptosis by activating the Caspase pathway. DHODH-IN-32 causes G0/G1 phase cell cycle arrest and inhibits cellular metabolism by ROS. DHODH-IN-32 exhibits significant anti-tumor properties in mouse breast cancer models. DHODH-IN-32 can be used for the study of breast cancer .
    DHODH-IN-32
  • HY-161463
    CDK2-IN-28

    		CDK Cancer
    CDK2-IN-28 (compound 22) is a CDK2 inhibitor with good selectivity and cellular effects against other CDKs. CDK2-IN-28 has anti-proliferative effects on MKN1 cells (EC50: 0.31 μM) .
    CDK2-IN-28
  • HY-N6841
    Rhodiolin

    		Glucose-6-Phosphate Isomerase (GPI) Casein Kinase Virus Protease Flavivirus PI3K Akt mTOR Apoptosis Infection Cancer
    Rhodiolin, a flavonoid, is an orally active glucose 6-phosphate isomerase (GPI) inhibitor. Rhodiolin inhibits papillary thyroid cancer (PTC) by targeting glycolysis enzyme glucose 6-phosphate isomerase GPI and suppressing PI3K/AKT/mTOR phosphorylation and induce apoptosis. Rhodiolin as a NS2B-NS3 protease inhibitor can disrupt dengue viral replication. Rhodiolin is also a potential candidate for developing anticancer strategies inhibiting CK1ε kinase. Rhodiolin can be used for the study of anti-tumor and anti-viral .
    Rhodiolin

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