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标题：Molecular interaction analysis of Sulawesi propolis compounds with SARS-CoV-2 main protease as preliminary study for COVID-19 drug discovery
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作者：Muhamad Sahlan ; Rafidha Irdiani ; Darin Flamandita 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2021
卷号：33
期号：1
页码：1-10
DOI：10.1016/j.jksus.2020.101234
语种：English
出版社：Elsevier
摘要：AbstractCoronavirus disease 2019 (COVID-19), a respiratory disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a global health concern, as the World Health Organization declared this outbreak to be a global pandemic in March 2020. The need for an effective treatment is urgent because the development of an effective vaccine may take years given the complexity of the virus and its rapid mutation. One promising treatment target for COVID-19 is SARS-CoV-2 main protease. Thus, this study was aimed to examine whether Sulawesi propolis compounds produced byTetragonula sapiensinhibit the enzymatic activity of SARS-CoV-2 main protease. In this study, molecular docking was performed to analyze the interaction profiles of propolis compounds with SARS-CoV-2 main protease. The results illustrated that two compounds, namely glyasperin A and broussoflavonol F, are potential drug candidates for COVID-19 based on their binding affinity of −7.8 kcal/mol and their ability to interact with His41and Cys145as catalytic sites. Both compounds also displayed favorable interaction profiles with SARS-CoV-2 main protease with binding similarities compared to inhibitor 13b as positive control 63% and 75% respectively.
关键词：COVID-19;Molecular docking;Potent inhibitor;SARS-CoV-2 main protease;Sulawesi propolis