Abstract
Objective: SARS-CoV-2 is a type of coronavirus that causes COVID-19 disease. Currently, the right and effective drug for the treatment of COVID-19 has not been found. Artocarpin in the breadfruit plant (Artocarpus altilis), which was tested, has been shown to have antiviral activity. However, artocarpin has a hydroxyl group that can undergo oxidation within a certain time, thereby reducing the stability of the compound and non-specific antiviral activity. Methods: In this study, the structural modification of artocarpin was carried out to obtain compounds with anticoronavirus activity with good physicochemical properties. This research was conducted in silico, including molecular docking simulation, bioavailability prediction, and preADMET. Results: The top 20 modified compounds were selected from each target's top 3 compounds, which had better bond energies compared to the positive control. These 3 compounds have the potential to inhibit ACE2 and Mpro receptors and 1 compound are better at inhibiting both. Conclusion: From the results of the research conducted, we conclude that the 3 best compounds can be potential candidates that can be developed as COVID-19 therapy.
Highlights
According to the World Health Organization (WHO), more than 80% of the world's population in developing countries uses medicinal plants derived from plants for their basic medical needs [1]
From the results of the research conducted, we conclude that the 3 best compounds can be potential candidates that can be dev eloped as COVID-19 therapy
SARS-CoV-2 is a causative agent for COVID-19, which has caused a pandemic that has affected more than 215 countries and regions worldwide [3]
Summary
According to the World Health Organization (WHO), more than 80% of the world's population in developing countries uses medicinal plants derived from plants for their basic medical needs [1]. Indonesia is known as a country that is rich in biodiversity, both in the form of crops consumed as food or plants that have the potential to be developed as drugs or medicinal raw materials. SARS-CoV-2 is a causative agent for COVID-19, which has caused a pandemic that has affected more than 215 countries and regions worldwide [3]. At the beginning of 2021, there were more than 84 million cases worldwide with more than 1.4 million deaths, where the virus was identified as highly contagious with its pathogenicity, which was a global health threat [4]. The increase in COVID-19 cases and the death rate continues to grow rapidly because there is no effective medicine so that recovery is slow [5]
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