In silico analysis of selected components of grapefruit seed extract against SARS-CoV-2 main protease
, , , and | Jun 17, 2021
About this article
Article Category: COVID-19 Special Issue
Published Online: Jun 17, 2021
Page range: 5 - 12
DOI: https://doi.org/10.2478/ebtj-2021-0015
Keywords
© 2021 Belmina Saric, Nikolina Tomic, Abdurahim Kalajdzic, Naris Pojskic, Lejla Pojskic, published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
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Best docking scores (lowest binding energy) of selected compounds of grapefruit seed extract (GSE) as well as of the positive controls and their distance from best mode
| Distance from best mode | |||
|---|---|---|---|
| Ligands | Affinity (kcal/mol§) | rmsd l.b.† | rmsd u.b‡ |
| Narirutin | -10.5 | 0.000 | 0.000 |
| Naringin | -10.1 | 0.000 | 0.000 |
| Naringenin | -8.2 | 0.000 | 0.000 |
| Limonin | -9.9 | 0.000 | 0.000 |
| Ascorbic acid | -6.7 | 0.000 | 0.000 |
| Citric acid | -6.4 | 0.000 | 0.000 |
| Acetoside | -10.0 | 0.000 | 0.000 |
| Remdesivir | -9.6 | 0.000 | 0.000 |
| Gallic acid | -6.4 | 0.000 | 0.000 |