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

The scientific community is continuously working to discover drug candidates against potential targets of SARS-CoV-2, but effective treatment has not been discovered yet. The virus enters the host cell through molecular interaction with its enzymatic receptors i.e., ACE2 and TMPRSS2, which, if, syne...

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Veröffentlicht in:J Mol Liq
Hauptverfasser: Yadav, Rohitash, Hasan, Shazia, Mahato, Sumit, Celik, Ismail, Mary, Y.S., Kumar, Ashish, Dhamija, Puneet, Sharma, Ambika, Choudhary, Neha, Chaudhary, Pankaj Kumar, Kushwah, Ankita Singh, Chaudhary, Jitendra Kumar
Format: Artigo
Sprache:Inglês
Veröffentlicht: Elsevier B.V. 2021
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8267125/
https://ncbi.nlm.nih.gov/pubmed/34305216
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.molliq.2021.116942
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