文章基本信息

标题：Molecular docking and dynamics studies on propolis sulabiroin-A as a potential inhibitor of SARS-CoV-2
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作者：Jaka Fajar Fatriansyah ; Jaka Fajar Fatriansyah ; Raihan Kenji Rizqillah 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：1
页码：1-9
DOI：10.1016/j.jksus.2021.101707
语种：English
出版社：Elsevier
摘要：AbstractMolecular docking and dynamics simulations were conducted to investigate the antiviral activity of Propolis Sulabiroin-A to inhibit the SARS-CoV-2 virus with quercetin, hesperidin, and remdesivir as control ligands. The parameters calculated were docking score and binding energy/molecular mechanics-generalized born surface area (MMGBSA), root mean square displacement (RMSD), and root mean square fluctuation (RMSF). Docking and MMGBSA scores showed that all the ligands demonstrate an excellent candidate as an inhibitor, and the order of both scores is hesperidin, remdesivir, quercetin, and sulabiroin-A. The molecular dynamics simulation showed that all the ligands are good candidates as inhibitors. Although the fluctuation of Sulabiroin-A is relatively high, it has less protein–ligand interaction time than other ligands. Overall, there is still a good possibility that sulabiroin-A can be used as an alternative inhibitor if a new structure of receptor SARS-CoV-2 is used.
关键词：SARS-CoV-2;Molecular docking;Molecular dynamics;Drug discovery;Sulabiroin-A