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Results for "

molecular docking studies

" in MedChemExpress (MCE) Product Catalog:

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Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-N16395
    Jensenone

    		SARS-CoV Virus Protease Infection
    Jensenone is an acylphloroglucinol derivative. Jensenone binds to COVID-19 proteinase in molecular docking studies. Jensenone can be used as a COVID-19 Mpro inhibitor .
    Jensenone
  • HY-159081
    AChE/BChE-IN-20

    		Cholinesterase (ChE) Neurological Disease
    AChE/BChE-IN-20 (compound 3m) is an acetylcholinesterase (AChE, IC50=34.81 μM) and butylcholinesterase (BChE, IC50=20.66 μM) inhibitor, which has been demonstrated to have affinity for key enzyme pockets and favorable interaction profiles by molecular docking and kinetic simulations, and can be used in the study of Alzheimer's disease .
    AChE/BChE-IN-20
  • HY-159920
    PSB-22269

    		Orphan Nuclear Receptor Neurological Disease Inflammation/Immunology
    PSB-22269 is a GPR17 antagonist with a Ki value of 8.91 nM. PSB-22269 further demonstrated significant inhibitory effects in cAMP and G protein activation assays. Molecular docking studies revealed that the binding site of PSB-22269 contains positively charged arginine residues and a hydrophobic pocket. PSB-22269 provides a strategy to promote remyelination and holds promise for research in the field of multiple sclerosis .
    PSB-22269
  • 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-181176
    DEMAMP

    		NADPH Oxidase SARS-CoV Virus Protease Infection Inflammation/Immunology
    DEMAMP is an antioxidant. DEMAMP exhibits scavenging effects on DPPH and H2O2 free radicals, with IC50 values of 0.60 and 0.48 mg/mL, respectively. Molecular docking simulations show that DEMAMP potently inhibits NADPH oxidase and the Mpro and RdRp proteins of SARS-CoV-2, and ADMET analysis confirms that it has favorable oral bioavailability. DEMAMP can be used in studies related to COVID-19 .
    DEMAMP
  • HY-181237
    CAI-IN-6

    		Carbonic Anhydrase Neurological Disease Metabolic Disease Cancer
    CAI-IN-6 (Compound 3F) is a carbonic anhydrase (CAI) inhibitor with a Ki of 902.1 nM against hCA I and a Ki of 86.1 nM against hCA II. CAI-IN-6 can be used for the research of diuresis, glaucoma, epilepsy, tumors, and other conditions .
    CAI-IN-6

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