Cancer-relevant biochemical targets of cytotoxic Lonchocarpus flavonoids: A molecular docking analysis
| Autor: | Caitlin E. Cassidy, William N. Setzer |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Antineoplastic Agents
Biology Catalysis Inorganic Chemistry Lonchocarpus chemistry.chemical_compound Lipoxygenase Computer Simulation heterocyclic compounds Enzyme Inhibitors Physical and Theoretical Chemistry Binding site Xanthine oxidase Protein kinase C Flavonoids chemistry.chemical_classification Plants Medicinal fungi Organic Chemistry food and beverages biology.organism_classification Computer Science Applications carbohydrates (lipids) Derris Enzyme Computational Theory and Mathematics chemistry Biochemistry Docking (molecular) Xanthohumol biology.protein Protein Binding |
| Zdroj: | Journal of Molecular Modeling. 16:311-326 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-009-0547-5 |
| Popis: | A molecular docking investigation has been carried out on cytotoxic prenylated flavonoids from Lonchocarpus haberi with cancer-relevant chemotherapeutic targets known to be inhibited by flavonoids. Two molecular docking programs, Molegro and ArgusDock, were used to compare the binding energies of Lonchocarpus flavonoids with other flavonoids, inhibitors, or known ligands, to aromatase (CYP 19), fatty acid synthase (FAS), xanthine oxidase (XO), cyclooxygenases (COX-1 and COX-2), lipoxygenase (LOX-3), ornithine decarboxylase (ODC), protein tyrosine kinase (PTK), phosphoinositide 3-kinase (PI3K), protein kinase C (PKC), topoisomerase II (ATP binding site), ATP binding cassette (ABC) transporter, and phospholipase A(2) (PLA). The Lonchocarpus flavonoids examined in this study exhibited docking energies comparable to or stronger than other flavonoids that had been previously shown to be effective inhibitors of these enzymes. Furthermore, prenylated flavonoids, such as the Lonchocarpus flavonoids and xanthohumol, generally showed greater binding energies than the non-prenylated flavonoids. We conclude, therefore, that the Lonchocarpus flavonoids possibly owe their cytotoxic activity by inhibition of one or more of these enzymes. |
| Databáze: | OpenAIRE |
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