Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2
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Title
Molecular docking, DFT analysis, and dynamics simulation of natural bioactive compounds targeting ACE2 and TMPRSS2 dual binding sites of spike protein of SARS CoV-2
Authors
Keywords
DFT, MD simulations, SARS-CoV-2, Dual inhibitor, Spike protein
Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 342, Issue -, Pages 116942
Publisher
Elsevier BV
Online
2021-07-09
DOI
10.1016/j.molliq.2021.116942
References
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