TABLE 5.
The charge density of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the molecular electrostatic potential (MEP) map of studied compounds. Red and blue color codes represent the most electronegative and electropositive density, respectively. B3LYP/6-311+G* level of theory was employed to compute molecular orbital energies.
| HOMO | LUMO | MEP | |
|---|---|---|---|
| NZO (docked) |
|
|
|
| Mebendazole |
|
|
|
| Albendazole |
|
|
|
| Ciclobendazole |
|
|
|
| Fenbendazole |
|
|
|
| Flubendazole |
|
|
|
| Oxibendazole |
|
|
|
| Oxfendazole |
|
|
|
| Thiabendazole |
|
|
|
| Bendazole |
|
|
|