Aktivitas Quercetin sebagai Penghambat Sar-Cov2 Kajian Molekular Docking pada 3CLpro, PLpro, DAN NSP3.
DOI:
https://doi.org/10.35473/ijpnp.v5i2.1789Keywords:
quercetin, PLpro, 3CLpro, NSP3, SAR-Cov-2.Abstract
The COVID-19 outbreak is proving to be a worldwide disaster and there is no specific antiviral treatment recommended for COVID-19. Efforts to develop new, broad-spectrum, low-toxicity inhibitors are urgently needed. This study aimed to analyze the binding affinity of quercetin on 3CLpro, PLpro and NSP3 proteins. In silico research by modeling Quercetin as a candidate compound or drug for the Covid-19 antiviral (SARS-CoV-2) evaluated for its binding affinity to 3CLpro, PLpro and NSP3 proteins in computational chemistry using PLANTS and YASARA software. Results: The tethering affinity in our study for the target proteins 3CLpro, PLpro and NSP3, RMSD: -70.3590; -79.1524; and -87.3134 respectively were less than 2 Ȁ which indicated they had potential as drug candidates. Quercetin has the potential to be developed as a candidate for SAR-CoV-2 inhibitor, and this compound can be obtained from a variety of ethnopharmacology that is widely grown and has been used empirically for generations by the Indonesian people.
ABSTRAK
Wabah COVID-19 terbukti menjadi bencana melanda seluruh dunia dan belum ada pengobatan antivirus khusus yang direkomendasikan untuk COVID-19. Upaya pengembangan inhibitor baru, spektrum luas, dengan toksisitas rendah sangat dibutuhkan. Penelitian ini bertujuan untuk menganalisis afinitas docking quercetin pada 3CLpro, PLpro dan NSP3. Penelitian in silico dengan pemodelan quercetin sebagai senyawa atau kandidat obat antivirus Covid-19 (SARS-CoV-2) yang dievaluasi afinitas docking pada 3CLpro, PLpro dan NSP3 secara kimia komputasi menggunakan software PLANTS dan YASARA. Hasil: Afinitas docking dalam penelitian kami terhadap protein target 3CLpro, PLpro dan NSP3 masing-masing RMSD: 70,3590; -79,1524, dan -87,3134 kurang dari 2 Ȁ yang menunjukkan memiliki potensi sebagai kandidat obat. Quercetin berpotensi dapat dikembangkan sebagai kandidat inhibitor SAR-CoV-2, dan senyawa ini dapat diperoleh dari berbagai etnofarmakologi yang banyak tumbuh dan telah digunakan secara empiris turun temurunan oleh masyarakat Indonesia.
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