Potential Inhibition of Twenty Natural Compound From Marine Algae Against Main Protease (Mpro) Sars-CoV-2 and Human Maltase-Glucoamylase : A Preliminary In Silico Study

Abstract

For over two years, the world has been battling the devastating Coronavirus Disease-2019 (COVID-19), a highly infectious disease caused by SARS-CoV-2 virus. Even though vaccination has shown rapid progress, another way of treatment and prevention is still very much needed, considering the massive spread of the virus. The severity of the symptoms, the time onset of the symptoms to death and death rate may vary, affected by the patient’s age, immune condition and comorbidities, such as hypertension and diabetes. This study was designed to identify the potential binding activity of twenty compounds from marine algae against SARS-CoV-2 main protease and human maltase-glucoamylase, a receptor related to diabetes, using in silico approach. Out of twenty compounds, kappa carrageenan, β-carotene, and astaxanthin showed potential activity against the main protease employing the blind docking method. The top three compounds were subjected to docking against the active site of the main protease only, resulting in astaxanthin (-8.3 kcal/mol) followed by kappa-carrageenan (-8 kcal/mol) as the most potential ligand. On the other hand, quercetin (-9.1 kcal/mol) and kappa-carrageenan (-8.9 kcal/mol) showed the best docking score against human maltase-glucoamylase. The binding mode of each potential compound was visualized using the Discovery Studio Visualizer software. This study provides the potential compound as per the docking method. Further analysis such as dynamics simulation, in vitro and in vivo studies are needed to examine the potential use of these compounds as COVID-19 treatment and or supplement within COVID-19 pandemic, especially for people with diabetes.