Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-CoV-2
In the present work, a computational study of the chemical reactivity of alliin at the X/DGDZVP level of theory (where X is B3LYP, M06, M06L or wB97XD) was performed. The distribution of active sites on alliin was determined by evaluating the Fukui function. For electrophilic attacks, the more react...
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| Principais autores: | , , , , |
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| 格式: | Artigo |
| 语言: | Inglês |
| 出版: |
Serbian Chemical Society
2024-01-01
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| 丛编: | Journal of the Serbian Chemical Society |
| 主题: | |
| 在线阅读: | https://doiserbia.nb.rs/img/doi/0352-5139/2024/0352-51392300078L.pdf |
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