Unraveling the binding mechanism of the active form of Remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations

The binding of the active form of Remdesivir (RTP) to RNA-dependent RNA Polymerase (RdRp) of SARS-CoV-2 was studied using molecular dynamics simulation. The RTP maintained the interactions observed in the experimental cryo-EM structure. Next, we designed new analogues of RTP, which not only binds to...

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Detalles Bibliográficos
Autores principales: Arba, Muhammad, Paradis, Nicholas, Wahyudi, Setyanto T., Brunt, Dylan J., Hausman, Katherine R., Lakernick, Phillip M., Singh, Mursalin, Wu, Chun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2022
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9020840/
https://www.ncbi.nlm.nih.gov/pubmed/35475235
http://dx.doi.org/10.1016/j.cplett.2022.139638

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9020840/
https://www.ncbi.nlm.nih.gov/pubmed/35475235
http://dx.doi.org/10.1016/j.cplett.2022.139638

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