ANALISIS POTENSI SENYAWA REPENSOL SEBAGAI KANDIDAT INHIBITOR

Muhammad Khalil, Mohamad Amin, Betty Lukiati

Abstract


Penelitian ini bertujuan untuk menganalisis potensi senyawa repensol dalam menginhibisi replikasi virus hepatitis B (HBV) melalui pendekatan in silico dengan menggunakan perangkat komputasi dan perangkat lunak (software). Analisis dilakukan dengan metode simulasi penambatan molekular (Molecular Docking Simulation) yang menggunakan software PyRx, serta divisualisasikan dengan PyMol dan Discovery Studio. Data yang digunakan dalam penelitian yaitu struktur senyawa repensol, protein target berupa protein kapsid HBV, dan ligan referensi berupa 4-methyl heteroaryldihydropyrimidine (4-metil HAP) yang dikoleksi dari database PubChem dan PDB. Hasil docking menunjukkan bahwa ikatan yang terbentuk antara senyawa repensol dengan protein kapsid HBV memiliki nilai binding affinity lebih rendah dari ligan referensi, yaitu -7.0 kkal/mol. Visualisasi menunjukkan senyawa repensol membentuk binding site yang sesuai dengan ligan referensi dan melibatkan 13 residu asam amino dari protein kapsid HBV, yaitu PRO D:138, ILE D:139, SER D:141, PHE D:110, THR D:109, LEU D:37, THR D:33, ILE D:105, PRO D:25, TYR D;118, TRP D:102, LEU D:140, dan PHE D:23. Jenis ikatan yang terbentuk antara senyawa repensol dengan protein kapsid HBV yaitu ikatan van der Waals, hidrogen konvensional, Pi-Sigma, Pi-Pi stacked dan Pi-alkil.


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References


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DOI: http://dx.doi.org/10.22373/pbio.v8i2.9669

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