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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
15 Results for "
MD simulations
" in MedChemExpress (MCE) Product Catalog:
Products (15)
15 Results for "MD simulations" 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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Cat. No.: HY-19500
CAS No.: 215122-74-0
SC-75416 is a selective cyclooxygenase-2 inhibitor. Its pharmacokinetic/pharmacodynamic (PK/PD) model was used for development and clinical trial simulation to design a study protocol to verify its analgesic effect in a post-oral surgery pain model. The simulation results showed that 360 mg of SC-75416 may provide better pain relief than 400 mg of ibuprofen. The actual clinical trial results confirmed this hypothesis, and 360 mg of SC-75416 was indeed superior to 400 mg of ibuprofen in pain relief. The PK/PD model of SC-75416 showed good predictive performance and successfully predicted its clinical effect. These research results show that SC-75416, as a new selective COX-2 inhibitor, has potential clinical application value in the management of post-oral surgery pain.
Cat. No.: HY-175299
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Hedgehog IN-11 is an orally active Hedgehog inhibitor. Hedgehog IN-11 downregulates the expression of O6-methylguanine-DNA methyltransferase (MGMT) to impair the Temozolomide (TMZ) (HY-17364) resistance by inhibiting the Hedgehog pathway. Hedgehog IN-11 shows improved inhibition of cell migration and invasion, and induced cell apoptosis in TMZ-resistant GBM cell lines. Hedgehog IN-11 is predicted by computer simulation to have good blood-brain barrier penetration. Hedgehog IN-11 can be used for the study of glioblastoma (GBM) .
Cat. No.: HY-114604
CAS No.: 102962-95-8
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Cat. No.: HY-159081
CAS No.: 3052008-10-0
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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 .
Cat. No.: HY-124987
CAS No.: 2225834-49-9
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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 .
Cat. No.: HY-177477
CAS No.: 21056-79-1
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2,5-Epidithia-3,6-dioxopiperazine (Formula 15) is a derivative of Epidithiodioxopiperazine (ETP). 2,5-Epidithia-3,6-dioxopiperazine improves intracellular penetration and restores the activity of 2-Cys-Prx (especially Peroxiredoxin II (PrxII)) of form simulation in cells. 2,5-Epidithia-3,6-dioxopiperazine inhibits PDGF-induced proliferation and migration in vascular smooth muscle cells while promoting these actions in endothelial cells with VEGF induction. 2,5-Epidithia-3,6-dioxopiperazine effectively inhibits the proliferation and migration and lung metastasis of melanoma cells. 2,5-Epidithia-3,6-dioxopiperazine can be used for vascular diseases such as hypertension, angina pectoris and myocardial infarction research .
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Anisopirol (R-2159) is a compound associated with Alzheimer's disease. Computer simulation studies have found that it may have potential effects on multiple protein targets related to Alzheimer's disease.
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.
Cat. No.: HY-118260
CAS No.: 130905-04-3
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Phendioxan is a compound with binding activity at the α(1)-adrenaline receptor subtype. The facilitated membrane diffusion of phendioxan is thought to be associated with improved α(1d)-AR affinity. Docking simulations of phendioxan at biological targets supported the stoichiometric analysis and revealed the importance of polar, electrostatic, hydrophobic, and shape effects of its phenoxy terminal orthogonal substituents on ligand binding .
Cat. No.: HY-181176
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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 .
Cat. No.: HY-189297
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HDAC8/PIM1-IN-1 is a synthetic multi-target-directed ligand (MTDL) derived from 2-ureido-6-nitrobenzamide, and computational simulations predict it to be a dual-target inhibitor of HDAC8 and PIM1. HDAC8/PIM1-IN-1 holds potential for applications in research related to cancer and neurodegenerative diseases .
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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
