Table 1.
Docking score of Aloe vera phytochemicals against drugable targets of SARS-CoV-2 virus.
| Protein | PubChem ID | Compound Name | Docking Score Kcal/mole |
|---|---|---|---|
| Mpro | |||
| 14889736 | 10-Hydroxyaloin A | -8.57 | |
| 158096 | 7-Hydroxyaloin B | -8.37 | |
| 10648253 | 10-Hydroxyaloin B 6’-catate | -8.35 | |
| 12305761 | Barbaloin | -7.54 | |
| 6857486 | CHEBI:35671 | -7.45 | |
| – | AA | -7.38 | |
| 160190 | Aloesin | -6.97 | |
| 10207 | Aloe-Emodin | -6.95 | |
| 100450 | MS 3 | -6.93 | |
| 5464178 | 1,3,6,8-Tetranitro-4,5-Dihydroxy-2-Hydroxymethylanthraquinones | -6.81 | |
| 5317657 | UNII-73899319HU | -6.62 | |
| 5317653 | CHEMBL518845 | -6.6 | |
| 442866 | Mycosporine | -6.41 | |
| Spike Protein | |||
| 100450 | MS 3 | -9.75 | |
| – | AA | -8.57 | |
| 12305761 | Barbaloin | -8.03 | |
| 158096 | 7-Hydroxyaloin B | -7.86 | |
| 5904246 | SCHEMBL4210152 | -7.71 | |
| 14889736 | 10-Hydroxyaloin A | -7.46 | |
| 5317657 | 10-Hydroxyaloin A | -7.46 | |
| 6857486 | CHEBI:35671 | -7.25 | |
| 160190 | Aloesin | -7.22 | |
| 11850 | Galactitol | -7.1 | |
| 5317653 | CHEMBL518845 | -6.91 | |
| RdRP | |||
| 158096 | 7-Hydroxyaloin B | -7.07 | |
| 6857486 | CHEBI:35671 | -6.96 | |
| 5317657 | UNII-73899319HU | -6.77 | |
| 10648253 | 10-Hydroxyaloin B 6’-catate | -6.66 | |
| 14889736 | 10-Hydroxyaloin A | -6.59 | |
| – | AA | -6.46 | |
Docking Score with cutoff <−6.0 kcal/mole is considered. MS 3-3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate; AA-(10R)‐2,8‐dihydroxy‐6‐(hydroxymethyl)‐1‐methoxy‐10‐[(2R,3R,4R,5R,6R)‐3,4,5‐trihydroxy‐6‐(hydroxymethyl)oxan‐2‐yl]‐9,10‐dihydroanthracen‐9‐one.