In silico study to predicting Apyrase-ADP binding affinity from salivary gland of Aedes aegypti in inhibition of platelet aggregation by molecular docking
Abstrak
Demam Berdarah Dengue (DBD) merupakan penyakit endemik di Indonesia, penyakit ini disebabkan oleh virus dengue. Virus dengue ditularkan ke tubuh manusia oleh vektor Aedes aegypti melalui proses menghisap darah. Keberhasilan penularan virus dengue melalui blood feeding disebabkan oleh adanya protein yang berperan sebagai antikoagulan yaitu apyrase. Apyrase merupakan enzim yang mampu mendegradasi ADP dalam proses blood feeding. ADP memiliki peran penting sebagai induser dalam proses agregasi trombosit. Oleh karena itu, perlu dilakukan analisis in silico untuk mengetahui kekuatan interaksi antara protein Apyrase dan substrat ADP dalam aktivitasnya sebagai penghambat agregasi trombosit selama pemberian darah. Kajian analisis in silico dilakukan dengan metode molecular docking pada ligan Apyrase dan ADP menggunakan software AutoDock Vina. Apirase dari Ae. aegypti yang digunakan diambil dari database UniProt dengan nomor akses P50635. Sedangkan struktur tiga dimensi ligan ADP yang digunakan diperoleh dari database PubChem dengan nomor akses 6022. Hasil penelitian menunjukkan bahwa interaksi enzim apirase dengan ligan ADP memiliki spontanitas yang baik berdasarkan nilai G. Nilai G interaksi tersebut adalah -9,6 kkal/mol (ADP sub unit 1) dan -9,4 kkal/mol (ADP sub unit 2). Analisis docking menunjukkan interaksi enzim apyrase dengan ligan ADP dapat berikatan secara eksotermis. Sisi aktif enzim apyrase yang berinteraksi dengan ligan ADP adalah pada asam amino HIS-49, ASP-98, ASN-130, HIS-131, HIS-257, HIS-259, ARG-370, GLU-451 , ARG-453, dan THR. -454.
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