Andrographolide, a new potential NF-κB inhibitor: docking simulation and evaluation of drug-likeness
| Autor: | Rahul Raghavan, Joseph Madassery, Sanith Cheriyamundath |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
biology
General Chemical Engineering Andrographolide General Chemistry Glutathione Pharmacology Condensed Matter Physics biology.organism_classification In vitro chemistry.chemical_compound Glutathione S-transferase chemistry Biochemistry Docking (molecular) Modeling and Simulation biology.protein General Materials Science Target protein Andrographis paniculata Information Systems Cysteine |
| Zdroj: | Molecular Simulation. 38:582-588 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927022.2011.651138 |
| Popis: | Andrographolide is a potent anticancer and anti-inflammatory agent isolated from the plant Andrographis paniculata. It is found to be cytotoxic against various cancer cell lines (in vitro) and also reported to act as an anti-inflammatory agent by interfering with NF-κB protein. Andrographolide induced higher percentage of apoptosis in glutathione-depleted lymphoma cell lines. Andrographolide was also reported to form dehydrated adduct with reduced glutathione at 50° C. On the basis of these observations, the docking analysis of andrographolide with its target protein (NF-κB/p50) and its proposed anti-target protein (glutathione S-transferase) was carried out. Docking analysis predicted the best putative pose of andrographolide molecule in the active site of NF-κB and glutathione S-transferase proteins. Here we report that the furan ring of andrographolide interacts with cysteine 59 of NF-κB/p50 and thereby inhibiting the protein action. Docking studies showed the andrographolide binding to the H-site of g... |
| Databáze: | OpenAIRE |
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