Evaluasi Docking Molekular Potensi β-Sitosterol dari Kelakai (Stenochlaena palustris) sebagai Inhibi-tor Estrogen Receptor
DOI:
https://doi.org/10.20527/jps.v9i2.13412Kata Kunci:
Raloxifene, Breast Cancer, In-Silico, Protein Target, SwissADMEAbstrak
 Tumbuhan khas rawa Kalimantan yang banyak dikaitkan dengan kesehatan adalah Kelakai (Stenochlaena palustris). Kelakai mengandung senyawa kimia antioksidan, antibakteri, antijamur, antianemia dan antiinflamasi. β-sitosterol adalah fitosterol penting di tumbuhan kelakai. β-sitosterol dikatakan mampu menekan pertumbuhan sel kanker payudara. Protein penting dalam perkembangan sel kanker payudara adalah Estrogen Receptor (ER) yang juga merupakan target protein untuk kerja obat. Penelitian ini bertujuan melihat potensi senyawa β-sitosterol sebagai inhibitor ER secara in silico. Energi bebas Gibbs (ΔG), koefisien inhibisi (Ki) dan interaksi ligan dengan residu ER dianalisis sebagai parameter docking. Sifat farmakokinetik β-sitosterol diprediksi menggunakan server web pkCSM dan SwissADME. Hasil molekular docking menunjukkan bahwa β-sitosterol membentuk kompleks dengan ER dengan energi bebas Gibbs (ΔG) = -5,27 kkal/mol dan raloxifene = -5,71 Kkal/mol. β-sitosterol berinteraksi dengan residu Gln-441, Asn-439, Met-438, Ala-493, Leu-495, Arg-503, Gln-499, Gln-502, Gln-506 dan raloxifene berinteraksi dengan residu Phe-425, Met-421, Leu-428, Ile-424, Met-388, Leu-391, Leu-387, Phe-404, Met-502, Met 348, Leu-525, Leu-346, Asp-347, Glu-348, Ala-350, Pro-515, Asp547, Trp-383, Met-383, Glu-524, Val-528, Trp-383, Asn-502, Pro-508, Leu-589, Val-524, Val-327. β-sitosterol tidak bersifat hepatotoksik dan tidak menyebabkan alergi kulit. Protein ER berinteraksi stabil dengan β-sitosterol dengan Sembilan residu. β-sitosterol berpotensi sebagai kandidat obat antikanker dengan menghambat pertumbuhan ER. Kata kunci: raloxifene, kanker payudara, in silico, target protein, SwissADME   A typical plant of the Borneo swamp that is widely associated with health is Kelakai (Stenochlaena palustris). Kelakai contains antioxidant, antibacterial, antifungal, antianemic and anti-inflammatory chemical compounds. β-sitosterol is an important phytosterol in Stenochlaena palustris. β-sitosterol is said to be able to suppress the growth of breast cancer cells. An important protein in the development of breast cancer cells is the Estrogen Receptor (ER) which is also a protein target for drug action. This study aims to see the potential of β-sitosterol compounds as ER inhibitors in silico. Gibbs free energy (ΔG), inhibition coefficient (Ki) and ligand interaction with ER residues were analyzed as docking parameters. The pharmacokinetic properties of β-sitosterol were predicted using pkCSM and SwissADME web servers. The results of molecular docking showed that β-sitosterol formed a complex with ER with Gibbs free energy (ΔG) = -5.27 kcal/mol and raloxifene = -5.71 kcal/mol. β-sitosterol interacts with Gln-441, Asn-439, Met-438, Ala-493, Leu-495, Arg-503, Gln-499, Gln-502, Gln-506 residues and raloxifene interacts with Phe-425, Met-421, Leu-428, Ile-424, Met-388, Leu-391, Leu-387, Phe-404, Met-502, Met 348, Leu-525, Leu-346, Asp-347, Glu-348 , Ala-350, Pro-515, Asp547, Trp-383, Met-383, Glu-524, Val-528, Trp-383, Asn-502, Pro-508, Leu-589, Val-524, Val-327 residues. β-sitosterol is not hepatotoxic and does not cause skin allergies. The ER protein interacts stably with β-sitosterol with nine residues. β-sitosterol has potential as an anticancer drug candidate by inhibiting ER growth.Referensi
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