Psoralenol
Psoralenol is a binder with strong binding affinity for ACTB and AKT1. Psoralenol forms stable complexes with ACTB and AKT1 through hydrogen bonding and protein interactions. Psoralenol exhibits larvicidal activity against brine shrimp. Psoralenol inhibits methicillin-resistant Staphylococcus aureus, Vibrio parahaemolyticus, Candida albicans, and Pseudomonas aeruginosa. Psoralenol can be used in research related to chronic obstructive pulmonary disease, bacterial infections, and fungal infections.
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- CAS No.: 70522-30-4
- Formule: C20H18O5
- Masse moléculaire:338.35
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Stockage:
Please store the product under the recommended conditions in the Certificate of Analysis.
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Activité biologique
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Chemical Information
- Pureté et documentation
- Références
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Help & FAQs
Activité biologique
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ACTB |
Akt1 |
Psoralenol (0.02 g sample weight; 30 min ultrasonic extraction, 10 min centrifugation) is present in Guben Kechuan granules at an average content of 98.55 µg/g, as quantified by a validated UPLC-MS/MS method with good linearity (R2 = 0.9966) and precision (RSD = 11.93%)[1].
Psoralenol binds strongly to human ACTB (binding energy = -10.8 kcal/mol) and moderately strongly to human AKT1 (binding energy = -7.9 kcal/mol) in silico, indicating stable ligand-protein interactions[1].
Psoralenol (100 ns) in complex with human ACTB and human AKT1 exhibits high conformational stability over 100 ns molecular dynamics simulations, characterized by stable RMSD, Rg, and SASA profiles, consistent hydrogen bonding, and minimal fluctuations in binding pocket residues[1].
Psoralenol does not exhibit significant acetylcholinesterase inhibitory activity, with an IC50 greater than 102.4 µM[2].
Psoralenol does not exhibit significant DPPH free radical scavenging activity, with an EC50 greater than 102.4 µM[2].
Psoralenol (10 µg/disk) exhibits broad-spectrum antimicrobial activity against MRSA, V. parahaemolyticus, C. albicans, and P. aeruginosa with inhibition zones ranging from 10.6 to 12.9 mm at 10 µg/disk[2].
Psoralenol shows larvicidal activity against brine shrimp larvae with an LC50 of 68.2 µM[2].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Chemical Information
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CAS No. 70522-30-4
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Masse moléculaire 338.35
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Formule C20H18O5
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SMILES
O=C1C(C2=CC=C(OC(C)([C@H](C3)O)C)C3=C2)=COC4=CC(O)=CC=C41
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Structure Classification
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Initial Source
Aspergillus terreus
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Livraison
Room temperature in continental US; may vary elsewhere.
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Stockage
Please store the product under the recommended conditions in the Certificate of Analysis.
Pureté et documentation
Références
[1]. Li W, et al. Exploring the mechanism of guben kechuan granules in the treatment of COPD via network pharmacology, molecular docking and molecular dynamics simulations. Scientific reports. 2025 Nov 21;15(1):41391. [Content Brief]
[2]. Yang JM, et al. An anti-inflammatory isoflavone from soybean inoculated with a marine fungus Aspergillus terreus C23-3. Biosci Biotechnol Biochem. 2020 Aug;84(8):1546-1553. [Content Brief]
Calculators
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
Psoralenol Related Classifications
HY-N19906 Related Classifications
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