Table 3. Molecular Docking Binding Energies (kcal/mol) and Some ADME Parameters of Compounds 5a–h, Voriconazole (Vor), and Fluconazole (Flu).
| Glide docking |
QikProp ADME |
||||||
|---|---|---|---|---|---|---|---|
| compd | XPa GScore | MM-GBSAb dG Bind | #stars | QPlogPo/w | PHOAc | ROFd | ROTe |
| 5a | –8.897 | –53.72 | 0 | 3.924 | 100.000 | 0 | 1 |
| 5b | –9.679 | –78.24 | 1 | 5.219 | 100.000 | 1 | 1 |
| 5c | –9.975 | –70.73 | 1 | 4.849 | 100.000 | 0 | 1 |
| 5d | –8.499 | –70.74 | 1 | 5.812 | 100.000 | 1 | 1 |
| 5e | –9.498 | –68.40 | 1 | 5.536 | 100.000 | 1 | 1 |
| 5f | –10.928 | –60.37 | 1 | 4.578 | 100.000 | 0 | 1 |
| 5g | –10.655 | –61.19 | 1 | 4.321 | 100.000 | 0 | 1 |
| 5h | –9.942 | –63.29 | 1 | 5.372 | 100.000 | 1 | 1 |
| Vor | –6.180 | –58.87 | 0 | 2.889 | 100.000 | 0 | 0 |
| Flu | –5.235 | –50.33 | 0 | 0.573 | 81.840 | 0 | 0 |
a
XP: extra precision.
b
MM-GBSA: molecular mechanics–generalized Born surface area.
c
PHOA: percent human oral absorption.
d
ROF: Lipinski’s rule of five.
e
ROT: Jorgensen’s rule of three.