POTENSI SENYAWA BIOAKTIF TANAMAN GENUS Phyllanthus SEBAGAI INHIBITOR REPLIKASI VIRUS HEPATITIS B
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Abstract
Pada penelitian ini dilakukan simulasi penambatan molekul senyawa-senyawa bioaktif Phyllanthus ke dalam protein inti virus hepatitis B. Simulasi ini bertujuan untuk memprediksi interaksi terbentuk antara senyawa dengan protein yang menyebabkan terganggunya pembentukan kapsid virus dan menghambat replikasinya. Simulasi penambatan molekul dilakukan menggunakan program Molegro Virtual Docker 6.0. Sebagai reseptor target digunakan struktur 3D protein inti yang diunduh dari Protein Data Bank. Posisi penambatan dilakukan pada koordinat yang sama dengan posisi ligan referensi yang sudah tertambat sebelumnya dan tervalidasi. Dari hasil simulasi diketahui bahwa asam repandusinat membentuk komplek dengan energi afinitas ikatan yang paling kecil dengan residu asam amino protein inti virus. Interaksi terjadi dengan rantai B yang membentuk ikatan hidrogen dengan asam amino Thr 33, Trp 102, Phe 23, Leu 140, Tyr 118 dan Ser 141, dan rantai C dengan asam amino Thr 128, Val 124 dan Glu 117. Senyawa ini dapat dijadikan sebagai marka untuk anti VHB.
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