Table 5 Docking results of ROLEO and ROMEO in different receptors.
Glide gscore (kcal/mol) | ||||
|---|---|---|---|---|
α-amylase (PDB :1B2Y) | Caspase-3 (PDB :3GJQ) | E. coli gyrase B (PDB: 3G7E) | ||
ROLEO | ( +)-2-Bornanone | − 4.376 | − 4.167 | − 5.038 |
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [1ar-(1aalpha,4beta,4abeta,7alpha,7abeta, 7balpha)]- | − 5.043 | − 4.676 | − 5.451 | |
Benzene, 2-methoxy-1-methyl-4-(1-methylethyl)- | − 3.929 | − 4.593 | − 5.725 | |
Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, | − 4.67 | − 5.19 | − 5.566 | |
Camphene | − 3.53 | − 4.328 | − 4.905 | |
Caryophyllene | − 3.526 | − 3.717 | − 4.368 | |
Eucalyptol | − 3.705 | − 3.461 | − 4.743 | |
Humulene | − 3.717 | − 4.186 | − 5.158 | |
p-Cymene | − 4.006 | − 4.405 | − 5.389 | |
Phenol, 2-methyl-5-(1-methylethyl)- | − 4.692 | − 4.68 | − 5.573 | |
Thujone | − 4.244 | − 4.254 | − 5.495 | |
Thymol | − 4.754 | − 5.458 | − 5.783 | |
ROLME | (S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)dihydro-2H-pyran-3(4H)-one | − 4.374 | − 4.368 | − 5.766 |
1,6-Dioxaspiro [4.4]non-3-ene, 2-(2,4-hexadiynylidene)- | − 4.109 | − 5.121 | − 6.174 | |
2-Cyclohexyl-2,5-cyclohexadiene-1,4-dione, 4-oxime | − 4.321 | − 4.498 | − 5.196 | |
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- | − 4.693 | − 5.898 | − 4.96 | |
9,12,15-Octadecatrienoic acid, (Z,Z,Z)- | 0.572 | − 4.545 | − 1.439 | |
9,12-Octadecadienoic acid (Z,Z)- | 0.423 | − 3.853 | − 1.152 | |
Benzofran-3-one, 2-[3,4-dihydroxybenzylidene]-6-hydroxy- | − 6.002 | − 5.7 | − 7.084 | |
Bergamotol, Z-alpha-trans | − 4.179 | − 4.381 | − 4.828 | |
Bisabolol oxide B | − 4.957 | − 5.028 | − 5.582 | |
Ethanol, 2-(9-octadecenyloxy)-, (Z)- | − 3.197 | − 2.506 | − 4.277 | |
n-Hexadecanoic acid | 1.578 | − 3.455 | − 0.26 | |
n-Propyl 9,12-octadecadienoate | − 2.553 | − 2.536 | − 5.008 | |
Tetrahydropyranylethyleneglycol | − 4.647 | − 4.456 | − 4.28 | |
Verbenone | − 4.762 | − 5.606 | − 5.569 | |
