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10.1016/j.envint.2020.106361

http://scihub22266oqcxt.onion/10.1016/j.envint.2020.106361
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33401173!7832953!33401173
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suck abstract from ncbi


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pmid33401173      Environ+Int 2021 ; 147 (ä): 106361
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  • A novel screening strategy of anti-SARS-CoV-2 drugs via blocking interaction between Spike RBD and ACE2 #MMPMID33401173
  • Wang X; Yang C; Sun Y; Sui X; Zhu T; Wang Q; Wang S; Yang J; Yang W; Liu F; Zhang M; Wang Y; Luo Y
  • Environ Int 2021[Feb]; 147 (ä): 106361 PMID33401173show ga
  • Corona virus disease 2019 has spread worldwide, and appropriate drug design and screening activities are required to overcome the associated pandemic. Using computational simulation, blockade mechanism of SARS-CoV-2 spike receptor binding domain (S RBD) and human angiotensin converting enzyme 2 (hACE2) was clarified based on interactions between RBD and hesperidin. Interactions between anti-SARS-CoV-2 drugs and therapy were investigated based on the binding energy and druggability of the compounds, and they exhibited negative correlations; the compounds were classified into eight common types of structures with highest activity. An anti-SARS-CoV-2 drug screening strategy based on blocking S RBD/hACE2 binding was established according to the first key change (interactions between hesperidin and S RBD/hACE2) vs the second key change (interactions between anti-SARS-CoV-2 drugs and RBD/hACE2) trends. Our findings provide valuable information on the mechanism of RBD/hACE2 binding and on the associated screening strategies for anti-SARS-CoV-2 drugs based on blocking mechanisms of pockets.
  • |*COVID-19[MESH]
  • |*Pharmaceutical Preparations[MESH]
  • |Humans[MESH]
  • |Peptidyl-Dipeptidase A[MESH]
  • |SARS-CoV-2[MESH]


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