Table 4.
List of top 5 hits along with their 2D structures, names and docking scores.
| Top hit# | Drug Name | 2D structure | Docking score |
|---|---|---|---|
| 1 | 1,3,5-trihydroxy-6,7-dimethoxy -2,4-bis(4-methylpent-3-enyl) xanthen-9- one |
|
-6.40 kcal/mol |
| 2 | (3R,5S)-3-[(3S,5S,9R,10S,13S,14R,16S,17R)-16-hydroxy -10,13-dimethyl -3- [(2R,3S,4S,5R,6S)-3, 4,5-trihyd |
|
-6.10 kcal/mol |
| 3 | [(2S,3R,4R,5S,6S)-3,4,5 -trihydroxy -6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methyl |
|
-6.09 kcal/mol |
| 4 | 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[(2S,3R,4S,5R) -2,3,4-trihydroxy -5-methyl- tetrahydropyran-2-y |
|
-6.06 kcal/mol |
| 5 | 8-oxo-16-[(2R,3S,4S,5S,6R) -3,4,5 -trihydroxy -6-(hydroxymethyl) tetrahydropyran-2-yl] oxy-hexadecanoic |
|
-6.03 kcal/mol |