期刊
VIROLOGY
卷 556, 期 -, 页码 133-139出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.virol.2021.01.015
关键词
SARS-CoV-2; Spike (S) glycoprotein; Flavonoids; Biflavones; Molecular docking
类别
资金
- DSTBT, GoWB, India [ST/P/ST/15G-20/2019]
- DST-PURSE Program of Visva-Bharati [SR/PURSE Phase2/42 (G) Phase2/42 (C)]
- DST FIST
- UGC-SAP (Phase-II) programs of the Dept. of Chemistry, VisvaBharati
- UGC
Natural biflavones like hinokiflavone and robustaflavone show potential as inhibitors for SARS-CoV-2 viral entry mediated by the S protein, effectively blocking the virus-target cell membrane fusion process.
Molecular docking studies were done to show the inhibitory effect of two naturally occurring biflavone based anti-HIV agents, hinokiflavone and robustaflavone against the SARS-CoV-2 spike (S) protein mediated attack on the human ACE2 receptors via membrane fusion mechanism. Nefamostat, a FDA approved drug, well-known as a serine protease inhibitor for MERS-CoV infection, was used as the reference compound. Both the biflavones, showed potential as inhibitors for SARS-CoV-2 S protein-mediated viral entry. The binding affinities of these naturally occurring biflavones for RBD-S2 subunit protein of SARS-CoV-2 were explored for the first time. Such binding affinities play a critical role in the virus-cell membrane fusion process. These biflavones are able to interact more strongly with the residues of heptad repeat 1 and 2 (HR1 and HR2) regions of S2 protein of SARSCoV-2 compared to nefamostat, and thus, these biflavones can effectively block the formation of six-helix bundle core fusion structure (6-HB) leading to the inhibition of virus-target cell-membrane fusion.
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