Table 8 Docking results of CAS and BAS using Argus Lab
Ligands | Best ligand pose (E = kcal/mol) | |
|---|---|---|
Cycloartenol synthase | β-amyrin synthase | |
2-Aza-2,3-dihydrosqualene | −19.1334 | −19.4249 |
3-β-(2-Diethylaminoethoxy) androsteroneandrosterone | ---* | −13.1427 |
4-hydroxypiperidine | - 6.96723 | - 7.01001 |
8-Azadecalin | - 9.3033 | - 10.027 |
Benzenesulfonic acid | - 9.19979 | - 10.1391 |
Fluconazole | - 9.44939 | - 10.1095 |
Itraconazole | ---* | ---* |
Ketoconazole | - 8.82927 | ---* |
NEM (N-ethylmaleimide) | - 6.36966 | - 6.89406 |
Sodium deoxycholate | ---* | - 14.3559 |
N-[(1,5,9)-Trimethyl-decayl]-4alpha, 10-dimethyl-8-aza-trans-decal-3beta-ol | - 15.4413 | - 15.4102 |
N-Lauryl-N-dimethylamino-N-oxide | - 11.4094 | - 12.2249 |
Pectin/Oligogalacturonic acid | - 7.60546 | - 7.48043 |
Methyl jasmonate | - 11.2485 | - 11.2796 |