Studi Penambatan Molekuler dan Simulasi Dinamika Molekuler Senyawa Turunan Furanokumarin terhadap Reseptor Estrogen Alfa (ER-α) Sebagai Anti Kanker Payudara
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Abstract
Kanker payudara menjadi salah satu jenis kanker dengan penderita terbanyak baik di dunia maupun di Indonesia, Reseptor Estrogen Alfa (ER-α) menjadi target utama karena dapat mengatur transkripsi gen dan jalur persinyalan interseluler. Penelitian ini bertujuan untuk menganalisis afinitas dan kestabilan ikatan kompleks ligan senyawa turunan furanokumarin dengan reseptor estrogen alfa. Metode yang digunakan secara in silico atau komputasi yaitu penambatan molekuler menggunakan software AutoDock dan simulasi dinamika molekuler menggunakan software Gromacs. Hasil penambatan molekuler senyawa Bergamottin sebagai senyawa uji paling baik dengan nilai ∆G = -8,98 kkal/mol. Sedangkan ligan pembanding 4-Hydroxytamoxifen dengan nilai ∆G = -11,34 kkal/mol. Hal tersebut menunjukkan bahwa afinitas 4-Hydroxytamoxifen masih lebih baik daripada Bergamottin. Kestabilan ikatan ligan-reseptor dikonfirmasi dengan simulasi dinamika molekuler menunjukkan 4-Hydroxytamoxifen lebih stabil berikatan dengan ER-α berdasarkan parameter Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of Gyration dan ikatan hidrogen. 4-Hydroxytamoxifen memiliki afinitas dan kestabilannya lebih baik dalam berikatan dengan reseptor estrogen alfa (ER-α)
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