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  • 标题:Evaluating the potency of Sulawesi propolis compounds as ACE-2 inhibitors through molecular docking for COVID-19 drug discovery preliminary study
  • 本地全文:下载
  • 作者:Apriliana Cahya Khayrani ; Rafidha Irdiani ; Reza Aditama
  • 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:2
  • 页码:1-12
  • DOI:10.1016/j.jksus.2020.101297
  • 语种:English
  • 出版社:Elsevier
  • 摘要:AbstractCoronavirus disease (COVID-19) is a global pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Up to date, there has been no specific cure to treat the disease. Indonesia is one of the countries that is still fighting to control virus transmission. Yet, at the same time, Indonesia has a rich biodiversity of natural medicinal products that potentially become an alternative cure. Thus, this study examined the potency of a natural medicinal product, Sulawesi propolis compounds produced by Tetragonula sapiens, inhibiting angiotensin-converting activity enzyme-2 (ACE-2), a receptor of SARS-CoV-2 in the human body. In this study, molecular docking was done to analyze the docking scores as the representation of binding affinity and the interaction profiles of propolis compounds toward ACE-2. The results illustrated that by considering the docking score and the presence of interaction with targeted sites, five compounds, namely glyasperin A, broussoflavonol F, sulabiroins A, (2S)-5,7-dihydroxy-4′-methoxy-8-prenylflavanone and isorhamnetin are potential to inhibit the binding of ACE-2 and SARS-CoV-2, with the docking score of −10.8, −9.9, −9.5, −9.3 and −9.2 kcal/mol respectively. The docking scores are considered to be more favorable compared to MLN-4760 as a potent inhibitor.
  • 关键词:COVID-19;Molecular docking;Potent inhibitor;ACE-2;Sulawesi propolis
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