MOLECULAR DOCKING DAN UJI TOKSISITAS REMDESIVIR, LOPINAVIR, RITONAVIR DAN FAVIPIRAVIR TERHADAP M-PROTEASE SARS-CoV-2
DOI:
https://doi.org/10.36423/pharmacoscript.v5i1.893Keywords:
antivirus, main protease, molecular docking, molecular dynamic, uji toksisitasAbstract
Protease inhibitor Lopinavir, Ritonavir, Remdesivir yang bekerja pada RNA polimerase virus (Main Protease) diprediksi dapat memberikan aktivitas baik dalam pengikatan dengan reseptor secara in silico dan potensial sebagai penghambat COVID-19. Tujuan penelitian ini adalah untuk mengetahui toksisitas Remdesivir, Lopinavir, Ritonavir, dan Favipiravir dengan menggunakan software Toxtree dan mengetahui interaksi dan kestabilan obat Remdesivir, Lopinavir, Ritonavir, dan Favipiravir dengan resepetor M-Protease SARS-CoV-2 menggunakan metode Molecular Docking dan Molecular Dynamic. Senyawa obat uji dianalisis menggunakan lipinski rule's of five, uji toksisitas menggunakan program Toxtree, simulasi Molecular Docking menggunakan Autodock 1.5.6 dan simulasi Molecular Dynamic menggunakan MOE (Molecular Operating Environtment). Hasil Molecular Docking favipiravir dengan reseptor 5RF3 sebesar -6.32 kkal/mol, lopinavir dengan reseptor 5RL4 sebesar -17.86 kkal/mol, obat Ritonavir dengan reseptor 5RL5 sebesar -17.19 kkal/mol , dan obat Remdesivir dengan reseptor 5R83 sebesar -14.90 kkal/mol. Hasil Molecular Dynamic senyawa obat Favipiravir, Lopinavir, Remdesivir, dan Ritonavir dilihat dari hasil procheck ramachandran hasil persentase most favoured region 50% dan disallowed region 15% dan kecocokan hasil residu asam amino, uji toksisitas menggunakan Toxtree diperoleh kategori kelas III, tidak bersifat karsinogenik genotoksik dan non genotoksik. Senyawa obat uji memiliki interaksi yang kuat dan stabil sehingga dapat dijadikan sebagai kandidat yang berpotensi untuk pengobatan anti SARS-CoV-2.References
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