Boesenbergia Pandurata as an Anti-Breast Cancer Agent: Molecular Docking and ADMET Study

Pratama, Mohammad Rizki Fadhil and Praditapuspa, Ersanda Nurma and Kesuma, Dini and Poerwono, Hadi and Widiandani, Tri and Siswodihardjo, Siswandono (2022) Boesenbergia Pandurata as an Anti-Breast Cancer Agent: Molecular Docking and ADMET Study. Letters in Drug Design & Discovery, 19 (7). pp. 606-626. ISSN 1875-628X

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Abstract

Background: Boesenbergia pandurata or fingerroot is known to have various pharmacological activities, including anticancer properties. Extracts from these plants are known to inhibit the growth of cancer cells, including breast cancer. Anti-breast cancer activity is significantly influenced by the inhibition of two receptors: ER-α and HER2. However, it is unknown which metabolites of B. pandurata play the most crucial role in exerting anticancer activity. Objective: This study aimed to determine the metabolites of B. pandurata with the best potential as ER-α and HER2 inhibitors. Methods: The method used was molecular docking of several B. pandurata metabolites to ER-α and HER2 receptors, followed by an ADMET study of several metabolites with the best docking results. Results: The docking results showed eight metabolites with the best docking results for the two receptors based on the docking score and ligand-receptor interactions. Of these eight compounds, compounds 11 ((2S)-7,8-dihydro-5-hydroxy-2-methyl-2-(4''-methyl-3''-pentenyl)-8-phenyl-2H,6H-benzo(1,2-b-5,4- b')dipyran-6-one) and 34 (geranyl-2,4-dihydroxy-6-phenethylbenzoate) showed the potential to inhibit both receptors. Both ADMET profiles also showed mixed results; however, there is a possibility of further development. Conclusion: In conclusion, the metabolites of B. pandurata, especially compounds 11 and 34, can be developed as anti-breast cancer agents by inhibiting ER-α and HER2.

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