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

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected billions and has killed millions to date. Studies are being carried out to find therapeutic molecules that can potentially inhibit the replication of SARS-CoV-2. 3-chymotrypsin-like protease (3CL pro) involved in the polyprote...

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Detalles Bibliográficos
Autores principales: Umar, Abd. Kakhar, Zothantluanga, James H., Aswin, Keerthic, Maulana, Saipul, Sulaiman Zubair, Muhammad, Lalhlenmawia, H., Rudrapal, Mithun, Chetia, Dipak
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer US 2022
Materias:
Original Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9086128/
https://www.ncbi.nlm.nih.gov/pubmed/35571865
http://dx.doi.org/10.1007/s11224-022-01959-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9086128/
https://www.ncbi.nlm.nih.gov/pubmed/35571865
http://dx.doi.org/10.1007/s11224-022-01959-3

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