Aida Fitriah, Kholifah Holil, Umaiyatus Syarifah, F. Fitriyah, Didik Huswo Utomo
Estrogen receptor alpha (ERα) is a common target for breast cancer treatment and is mainly involved in cell proliferation. Breadfruit (Artocarpus altilis) is a well-known traditional herb that has anticancer potential, specifically for inhibiting breast cancer proliferation. This study sought to identify the active compound from breadfruit as a candidate ERα inhibitor. This study used flavonoid compounds as anticancer candidates. Eleven flavonoids compounds were considered, including: cycloaltilisin 7, isocyclomorusin, cyclomorusin, cycloaltilisin, cyclomulberrin, isocyclomulberrin, quercetin, cyclocommunal, artocarpin, artonin E, and morusin. Research was conducted using the exploratory descriptive method. The first step was ligand and receptor preparation before the docking process using VegaZZ. The molecular docking process was calculated using AutoDock Vina in PyRx v.0.8. The docking site was predicted in the inhibitory site of ERα based on the control drug (tamoxifen). Screening for the best docking complex was considered according to highest binding affinity and accurate binding site. The selected compounds were predicted for pharmacokinetics to evaluate the possibility of absorption in the human intestinal tract. The potential of the active drug to pass the membrane was assessed based on the Lipinski rule of five. Finally, the biological process of the best compound was identified using PASS SERVER to explain the accuracy before conducting the experiment in the laboratory. The results suggest that isocyclomorusin had the lowest binding affinity (8.4 kcal/mol) and this compound could act as an anti-neoplastic (Pa > 0.7) towards breast cancer. Isocyclomorusin could be easily absorbed in the human intestine due to an HIA+ score above 1.9 and could pass the bilayer membrane in breast cancer cells because it meets the Lipinski rule of five standard. Based on the results of this study, it appears that isocyclomorusin is a potential candidate for anti- breast cancer treatment derived from Artocarpus altilis that could act as an ERα inhibitor. © 2018 Author(s).
Biology Department, Faculty of Science and Technology, Maulana Malik Ibrahim State Islamic University, Malang, Indonesia; Biology Department, Faculty of Sciences, Brawijaya University, Malang, Indonesia; Research and Education Center for Bioinformatics, Nusantara Institute of Science and Technology, Malang, Indonesia
