Uji Aktivitas Lipid Bioaktif terhadap SARS-CoV-2

Nandhy Agustian Luca Pratama, Taufik Muhammad Fakih, Aulia Fikri Hidayat

Abstract


ABSTRACT: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the cause of severe acute respiratory syndrome known as Coronavirus Disease 2019 (COVID-19). The main protease receptor (Mpro) is the main part of the characteristic formation of the Corona virus (SARS-CoV-2). Bioactive lipid compounds (Arachidonic Acid, Eicosapentaenoic Acid (EPA), and Docosahexaenoic Acid (DHA)) have physiological effects in the body that have a positive effect on human health. The purpose of this study was to determine which affinity of lipid bioactive compounds was most effective against SAR-CoV-2. In this study, an in silico test of the activity of bioactive lipid compounds against the main protease receptor (Mpro) was carried out using the molecular anchoring method. The major protease receptor (Mpro) and natural ligand were separated first. The best conformation of the test compound was chosen to simulate the molecular binding of the main protease receptor (Mpro). Based on the results of the study, it was shown that the compound docosahexaenoic acid (DHA) had a better binding affinity for the main protease receptor (Mpro), quantitatively from the results of molecular docking, the bond free energy (∆G) and a low inhibition constant (KI) of (∆G) were obtained (∆G)  -6.21 kcal/mol with (KI) 28.07 µM compared to eicosapentaenoic acid (EPA) (∆G) -5.88 kcal/mol with (KI) 49.33 µM and arachidonic acid (∆G) -5, 53 kcal/mol with (KI) 88.19 µM.

Keywords: Bioactive Lipids, COVID-19, Main Protease (Mpro), In Silico.

ABSTRAK: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) adalah penyebab sindrom pernapasan akut berat yang dikenal sebagai Coronavirus Disease 2019 (COVID-19). Reseptor protease utama (Mpro) adalah bagian utama pembentuk karakteristik virus Korona (SARS-CoV-2). Senyawa lipid bioaktif (Asam arakidonat, Eicosapentaenoic Acid (EPA), dan Docosahexaenoic Acid (DHA)) mempunyai efek fisiologis dalam tubuh yang berpengaruh positif tehadap kesehatan manusia. Tujuan dari penelitian ini adalah untuk mengetahui afinitas senyawa bioaktif lipid yang mana paling efektif terhadap SAR-CoV-2. Dalam penelitian ini dilakukan uji in silico aktivitas senyawa lipid bioaktif terhadap reseptor protease utama (Mpro) menggunakan metode penambatan molekuler. Reseptor protease utama (Mpro) dan ligan alami dipisahkan terlebih dahulu. Konformasi senyawa uji terbaik dipilih untuk dilakukan simulasi penambatan molekuler terhadap reseptor protease utama (Mpro). Berdasarkan hasil penelitian, menunjukan senyawa docosahexaenoic acid (DHA) memiliki afinitas ikatan yang lebih baik terhadap reseptor protease utama (Mpro), secara kuantitatif dari hasil penambatan molekuler didapat energi bebas ikatan (∆G) dan konstanta inhibisi (KI) yang rendah sebesar (∆G) -6,21 kcal/mol dengan (KI) 28.07 µM dibanding eicosapentaenoic acid (EPA) sebesar (∆G) -5,88 kcal/mol dengan (KI) 49.33 µM serta asam arakidonat sebesar (∆G) -5,53 kcal/mol dengan (KI) 88.19 µM.

Kata Kunci: Lipid Bioaktif, COVID-19, Protease Utama (Mpro), In Silico.


Keywords


Lipid Bioaktif, COVID-19, Protease Utama (Mpro), In Silico.

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DOI: http://dx.doi.org/10.29313/.v0i0.29225

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