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-Reference-Cited by-同舟云学术

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

Published:2022-05-10 Issue:5 Volume:33 Page:1445-1465
ISSN:1040-0400
Container-title:Structural Chemistry
language:en
Short-container-title:Struct Chem

Author:

Umar Abd. Kakhar^ORCID,Zothantluanga James H.^ORCID,Aswin Keerthic^ORCID,Maulana Saipul,Sulaiman Zubair Muhammad,Lalhlenmawia H.,Rudrapal Mithun^ORCID,Chetia Dipak^ORCID

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics

Link

https://link.springer.com/content/pdf/10.1007/s11224-022-01959-3.pdf

Reference81 articles.

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5. Anand K, Ziebuhr J, Wadhwani P, Mesters JR, Hilgenfeld R (2003) Coronavirus main proteinase (3CLpro) structure: basis for design of anti-SARS drugs. Science 300:1763–1767

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