Studi Komputasi Potensi Anti-Kanker Payudara dari Senyawa Bioaktif Daun Belimbing Wuluh
Keywords:
computational studi, anti breast cancer, averrhoa blimbi lAbstract
Breast cancer is a disease with the second highest mortality rate among women. Averrhoa bilimbi L is considered as a potential cytotoxic agent on breast cancer cells. This study aims to determine the anticancer activity of Averrhoa bilimbi L compounds and the bonding relationship that occurs with breast cancer receptors. The research methods used are computational studies with molecular docking, pkCSM, drugscan test, and molecular dynamic simulation. The results of the molecular docking computational study, from 43 compounds of Averrhoa bilimbi L, there are 5 compounds that show the best binding affinity, namely Squalene compounds, 19-hydroxycinnzeylanol-19-glucoside, Dehydrophytosphingosine, Phytosphingosine, and 2-Amino-1-hydroxyoctadec-4-en-3-one. The pkCSM assays of these five compounds had good and non-toxic results. In addition, drugscan test results showed that the compounds Squalene, 19-hydroxycinnzeylanol-19-glucoside, 2-amino-1- hydroxyoctadec-4-en-3-one, and Dehydrophytosphingosine met the test parameter requirements. Also, the molecular dynamics simulation results for 10ns showed stable RMSD values for Squalene, 19- hydroxycinnzeylanol-19-glucoside, and 2-amino-1-hydroxyoctadec-4-en-3-one, while RMSF values showed less stability for the five compounds.
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