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Effect of nelfinavir stereoisomers on coronavirus main protease: Molecular docking, molecular dynamics simulation and MM/GBSA study

In this study, the binding strength of 32 diastereomers of nelfinavir, a proposed drug for the treatment of COVID-19, was considered against main protease. Molecular docking was used to determine the most potent diastereomers. The top three diastereomers along with apo form of protein were then cons...

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Publicat a:J Mol Graph Model
Autor principal: Sargolzaei, Mohsen
Format: Artigo
Idioma:Inglês
Publicat: Elsevier Inc. 2021
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7716089/
https://ncbi.nlm.nih.gov/pubmed/33333424
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmgm.2020.107803
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