Table 2. Global Reactivity Descriptors of the Five New Antifungal Tripeptides FAR, FAY, FVY, FWC, and FWY (in eV), Calculated with the MN12SX/Def2TZVP/H20 Model Chemistry.
| molecule | electronegativity | global hardness | electrophilicity |
|---|---|---|---|
| FAR | 4.945 | 4.212 | 2.902 |
| FAY | 4.754 | 2.938 | 3.846 |
| FVY | 4.003 | 4.501 | 1.780 |
| FWC | 3.683 | 3.901 | 1.739 |
| FWY | 4.409 | 2.450 | 3.968 |
| molecule | electrodonating power | electroaccepting power | net electrophilicity |
|---|---|---|---|
| FAR | 8.540 | 3.595 | 12.135 |
| FAY | 10.252 | 5.498 | 15.750 |
| FVY | 5.844 | 1.840 | 7.684 |
| FWC | 5.563 | 1.880 | 7.442 |
| FWY | 10.294 | 5.885 | 16.178 |