BIOINFORMATIC ANALYSIS, IN SILICO SCREENING, AND ISOLATION OF ZERUMBONE AS ANTI-BREAST CANCER AGAINST XIAP-BIR2 PROTEIN
Breast cancer is not only the most prevalent cancer in Indonesia but also worldwide. Despite this, several issues persist, such as drug’s side effect and resistance, as well as patient relapse. A promising strategy to address these issues involves targeting proteins within the apoptotic pathway, which may lead to potential breast cancer treatments. Exploring therapeutic candidates derived from natural sources, such as zerumbone from lempuyang plant, shows promise in this regard. The objectives of this study are: 1) identifying the zerumbone target protein implicated in breast cancer growth and progression, 2) determining the most potent zerumbone derivative, and 3) calculating the yield percentage of isolated zerumbone compounds. Various methods, including bioinformatics analysis, molecular docking, and zerumbone isolation using column chromatography, were employed. The bioinformatics analysis identified XIAP-BIR2 as the target protein, acting as a negative regulator of caspase-3. Through molecular docking, 6-methylmalonyloxymethyl-2, 9, 9-trimethylcycloundeca-2, 6,10 trienone (derivative 20) exhibited the most promising potential, indicating a low binding energy of -7.17 kcal/mol compared to the -5.09 kcal/mol exhibited by the zerumbone compound. Furthermore, the isolation process confirmed the identity of zerumbone and yielded 6.1% of the extract. In conclusion, this study suggests that derivative 20 shows potential as an XIAP-BIR2 inhibitor. However, further in vitro experiments are necessary to thoroughly evaluate the biological activity of derivative 20.
URI
https://repo.itera.ac.id/depan/submission/SB2308080162
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