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Claudya, Maria
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Materials Science & Nanotechnology Physics

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Molecular Docking: Study of Chalcone Derivatives from Boesenbergia pandurata Targeting Estrogen Receptor Alpha (ER–a) for Breast Cancer Amelia, Marsha Anggita; Kesuma, Dini; Kirtishanti, Aguslina; Sumartha, I Gede Ari; Claudya, Maria
Jurnal Penelitian Pendidikan IPA Vol 10 No 11 (2024): November
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v10i11.8734

Abstract

The increasing number of cancer patients and the challenge of multidrug resistance (MDR) demand more effective drugs, which can be developed by modifying compounds derived from natural resources, such as the flavonoid-rich temu kunci rhizome (Boesenbergia pandurata (Roxb.) Schlecht.). This study aims to predict the cytotoxicity and toxicity of 20 Pinostrobin derivatives and 19 Chalcone derivatives as potential anticancer candidates. Estrogen receptor alpha (ER-α), a validated cancer therapy target, was used for molecular docking in in silico tests using Molecular Graphics Laboratory (MGL) Tools (including, AutoDock Vina, AutoDock Tools 4.1, and Python 2.5.2) and PyRx Program. Toxicity was predicted using the pkCSM program and Protox online tool. The docking process involved binding the compounds to ER-α (PDB IDs 6CHZ and 3ERT), with the binding energy indicating activity; lower binding energy values suggest greater cytotoxic potential and stronger ligand-receptor interactions. The results showed that Chalcone derivatives from temu kunci exhibited lower toxicity and higher cytotoxic activity compared to Pinostrobin derivatives and the reference compound, Tamoxifen (TAM). Notably, Bis-3-chlorobenzyloxychalcone and Bis-2-chlorobenzyloxychalcone demonstrated the highest predicted cytotoxic activity. In conclusion, Chalcone derivatives are promising candidates for further development as more effective anticancer drugs, especially those that outperform Tamoxifen. These findings highlight the potential of natural compounds, particularly Chalcone derivatives, in combating cancer while addressing the growing challenge of MDR in clinical treatments.
Activities of Chalcone Derivatives from Boesenbergia rotunda Against Human Estrogen Receptor Alpha of Breast Cancer by In Silico Claudya, Maria; Kesuma, Dini; Kirtishanti, Aguslina; Sumartha, I Gede Ari; Amelia, Marsha Anggita
Jurnal Penelitian Pendidikan IPA Vol 10 No 10 (2024): October
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v10i10.8865

Abstract

The high prevalence of cancer must be overcome with prompt and appropriate prevention and treatment. New drug design is an effort to develop existing drugs, and their molecular structure and biological activity have been known through structural modification. It encourages researchers to explore Indonesia's natural resources, especially plants with anticancer activity, namely by synthesizing chalcone-derived compounds derived from the isolation of Fingerroot rhizomes (Boesenbergia rotunda). The most common flavonoid compound found in rhizomes fingerroot plants is pinostrobin. Pinostrobin compounds and their derivatives are synthesized, resulting in chalcone compounds and their derivative modifications. The author conducted an in-silico test on pinostrobin compounds and 19 of their derivatives, chalcone compounds, and 18 derivatives using estrogenic-a receptors with PDB codes 3ERD and 1G50. The author hoped that from this silico test, compounds with more potential as anticancer for breast cancer would be obtained based on the results of docking with 3ERD and 1G50 receptors and can then be synthesized. In the results of this study, the compounds Bis-4-bromobenzyoxychalcone and Bis-4-chlorobenzyloxychalcone are the most appropriate compounds to be synthesized. It is hoped that in the future, they can be continued with activity tests of these compounds, both in vitro and in vivo, because these compounds are predicted to have the best activity and do not have hepatotoxic or other toxicity effects
Co-Authors Aguslina Kirtishanti Amelia, Marsha Anggita I Gede Ari Sumartha Kesuma, Dini