Cargando…
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...
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: | |
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 |
Ejemplares similares
-
Mechanistic insight on the remdesivir binding to RNA-Dependent RNA polymerase (RdRp) of SARS-cov-2
por: Arba, Muhammad, et al.
Publicado: (2021) -
Discovering new potential inhibitors to SARS-CoV-2 RNA dependent RNA polymerase (RdRp) using high throughput virtual screening and molecular dynamics simulations
por: Brunt, Dylan, et al.
Publicado: (2022) -
RdRp or RT, That is the Question
por: Peyambari, Mahtab, et al.
Publicado: (2021) -
Allosteric activation of SARS-CoV-2 RdRp by remdesivir triphosphate and other phosphorylated nucleotides
por: Wang, Bing, et al.
Publicado: (2021) -
Snapshots of a Non-Canonical RdRP in Action
por: Ferrero, Diego S., et al.
Publicado: (2021)