Exploring 5,7-dimethoxyflavone from Piper ornatum as a novel anti-breast cancer candidate: insights from in silico analysis
Abstract This study investigates the potential of the compound 5,7-dimethoxyflavone (5,7-DMF) found in Piper ornatum as an anti-breast cancer agent using an in silico approach. The study targeted three major mechanisms involved in breast cancer progression: the ability of 5,7-DMF to inhibit kinase a...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Instituto Internacional de Ecologia
2025-06-01
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| Series: | Brazilian Journal of Biology |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1519-69842025000100230&lng=en&tlng=en |
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| Summary: | Abstract This study investigates the potential of the compound 5,7-dimethoxyflavone (5,7-DMF) found in Piper ornatum as an anti-breast cancer agent using an in silico approach. The study targeted three major mechanisms involved in breast cancer progression: the ability of 5,7-DMF to inhibit kinase activity, act as a competitive inhibitor of cyclooxygenase 2 (COX-2) and nitric oxide synthase 2 (NOS2). This was investigated through molecular simulation by assessing drug-likeness, toxicity, membrane permeability, bioactivity, specific docking with AutoDock Vina integrated with PyRx 8.0, as well as molecular dynamics simulation using CABS-flex 2.0. Molecular docking results showed that 5,7-DMF has a high binding affinity towards the COX-2 target and inhibits kinase activity. This study also revealed significant interactions between 5,7-DMF and the COX-2 active site, supporting its potential as an anti-breast cancer agent. These results provide a solid basis for the further development of 5,7-DMF as a potential drug candidate against breast cancer. |
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| ISSN: | 1678-4375 |