Research Article
Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation
Table 3
Structural modification of studied compounds and their predicted activities and docking binding energies based on GA-PLS equation .
| | NO | X | R1 | R2 | R3 | R4 | pMIC (μM) | B.E (kcal/mol) | NO | R1 | R2 | R3 | R4 | pMIC (μM) | B.E (kcal/mol) |
| | F1 | H | F | Cl | F | — | 5.73 | -8.5 | F9 | H | — | Me | — | 5.98 | -8.9 | | F2 | H | F | — | Br | — | 2.62 | -8.4 | F10 | H | — | — | Me | 6.75 | -9.6 | | F3 | Me | H | OMe | OMe | — | 2.37 | -8.6 | F11 | H | — | F | — | 8.5 | -9.6 | | F4 | Me | F | — | — | F | 5.22 | -8.5 | F12 | F | — | — | Me | 8.66 | -8.6 | | F5 | Me | F | — | — | Cl | 5.63 | -8.6 | F13 | F | — | F | — | 10.88 | -9.6 | | F6 | Me | F | OMe | OMe | — | 6.29 | -9.1 | F14 | F | — | Cl | — | 9.88 | -8.5 | | F7 | Me | F | Cl | F | — | 8.63 | -8.5 | F15 | F | — | F | — | 10.08 | -8.4 | | F8 | Me | F | OMe | — | OMe | 6.1 | -9.0 | | | | | | | |
|
|
