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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier Inc.
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7716089/ https://www.ncbi.nlm.nih.gov/pubmed/33333424 http://dx.doi.org/10.1016/j.jmgm.2020.107803 |