Analisis interaksi senyawa flavonoid sukun (Artocarpus altilis) terhadap reseptor estrogen Alfa (ERα) secara in silico sebagai model kandidat antikanker payudara

INDONESIA:

Estrogen reseptor alfa (ERα) merupakan reseptor yang diproduksi secara berlebihan di jaringan payudara. Reseptor tersebut mampu berikatan dengan hormon estrogen sehingga dapat memicu proliferasi sel kanker. Proliferasi ini dapat dicegah menggunakan senyawa aktif flavonoid yang memiliki potensi sebagai antikanker. Sukun (Artocarpus altilis) merupakan salah satu tanaman yang memiliki kandungan senyawa aktif flavonoid. Senyawa turunan flavonoid yang terdapat pada sukun diantaranya adalah cycloaltilisin 7, isocyclomorusin, cyclomorusin, cycloaltilisin, cyclomulberrin, isocyclomulberrin, quercetin, cyclocommunal, artocarpin, artonin E, morusin. Penelitian ini bertujuan untuk mengetahui senyawa turunan flavonoid sukun (Artocarpus altilis) yang memiliki potensi paling efektif terhadap ERα sebagai kandidat antikanker payudara secara In silico.

Jenis penelitian yang dilakukan adalah deskriptif eksploratif. Penelitian ini dilakukan melalui beberapa tahap meliputi: preparasi ligan, preparasi protein reseptor, uji HIA (Human Intestinal Absorption), Uji Lipinski Rule of Five, Uji PASS (Prediction of Activity Spectra for Subtances), penambatan molekuler (Molecular Docking) dan visualisasi hasil docking. Data dianalisis dengan mengelompokkan nilai berdasarkan kategori dari HIA (Human Intestinal Absorption), Lipinski Rule of Five dan nilai Pa (Probable activity) dari uji PASS. Hasil docking dianalisis dengan cara mengelompokkan model ligan yang memiliki energi ikatan paling rendah dan jenis ikatan yang terbentuk.

Hasil penelitian menunjukkan bahwa dari sebelas senyawa turunan flavonoid sukun (Artocarpu altilis) yang diujikan, isocyclomorusin memiliki nilai binding affinity paling rendah yaitu -8,4 kkal/mol dan terbukti memiliki aktivitas yang sedang sebagai anti-neoplastik pada breast cancer. Isocyclomorusin juga memiliki kemampuan terabsorpsi baik 94,7462% di usus dan mampu menembus membran sel sehingga dapat direkomendasikan sebagai senyawa paling efektif untuk kandidat antikanker payudara.

ENGLISH:

Receptor Estrogen Alpha (ERα) is a receptor that produced excessively in breast tissue. These receptor which can trigger cancer cell proliferation since it has the ability to bind with estrogen hormone.This proliferation can be prevented by using an active flavonoid compounds that has anti-cancer potential. Breadfruit is one of plants that has active flavonoid compounds. Breadfruit contains some active flavonoid compounds, they are cycloaltilisin 7, isocyclomorusin, cyclomorusin, cycloaltilisin, cyclomulberrin, isocyclomulberrin, quercetin, cyclocommunal, artocarpin, artonin E, and morusin.This research aim to know derived flavonoid compounds of breadfruit (Artocarpus altilis) that has the most effective potential on ERα as anti-breast cancer candidate by In silico.

The research was conducted by using exploratory descriptive method. This research was conducted in several phases/stages: ligand preparation, receptor protein preparation, HIA (Human Intestinal Absorption) test, Lipinski Rule of Five Test, PASS (Prediction of Activity Spectra for Subtances) Test, Molecular Docking, and docking result visualization. Data was analyzed by grouping the value based on HIA category, Lipinski Rule of Five, and Pa (Probable activity) value from PASS test. Docking results was analyzed by grouping ligand models that has lowest binding energy and also analyzed based on the kind of bindings.

The results of this research show that from eleven breadfruit (Artocarpus altilis) derived flavonoid compounds that had been tested, isocyclomorusin has the lowest binding affinity value, 8,4 kkal/mol, and predicted has a moderate activity as anti-neoplastic on/towards breast cancer. The compound also has good adsorption capacity in intestine, 94,7462%, and able to penetrate towards cell membrane. From these results, isocyclomorusin can be recommended as the most effective compound for anti-breast cancer candidate.