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Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction

Crossref DOI link: https://doi.org/10.1007/s11224-022-01959-3

Published Online: 2022-05-10

Published Print: 2022-10

Update policy: https://doi.org/10.1007/springer_crossmark_policy

Authors

Umar, Abd. Kakhar https://orcid.org/0000-0002-0667-9566
Zothantluanga, James H. https://orcid.org/0000-0002-0504-8738
Aswin, Keerthic https://orcid.org/0000-0002-6571-6769
Maulana, Saipul

Sulaiman Zubair, Muhammad

Lalhlenmawia, H.

Rudrapal, Mithun https://orcid.org/0000-0002-8172-6633
Chetia, Dipak https://orcid.org/0000-0002-1989-9437
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Text and Data Mining valid from 2022-05-10

Version of Record valid from 2022-05-10
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Article History

Received: 23 November 2021

Accepted: 28 April 2022

First Online: 10 May 2022

Declarations

:

: The authors declare no competing interests.

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