Table 9.
Reactivity properties of objective molecules and the corresponding relationship with their biological effect.
| Property | ct-I | ct-II | ct-III | |
|---|---|---|---|---|
| Energy (Hartree) | Neutral | −1173.13344187 | −1173.13778578 | −1173.13846019 |
| Negative | −1173.12670369 | −1173.13148373 | −1173.13365972 | |
| Positive | −1172.88003603 | −1172.88224063 | −1172.87999701 | |
| Reactivity (Ev) | EA | −0.18 | −0.17 | −0.13 |
| I | 6.90 | 6.95 | 7.03 | |
| µ | −6.80 | −6.87 | −6.97 | |
| η | 3.54 | 3.56 | 3.58 | |
| ω | 6.54 | 6.62 | 6.78 | |
| N | −6.90 | −6.95 | −7.03 | |
| Biological activity (%) | U251 | 36 | 49 | 7.59 |
| PC-3 | 62.79 | 50.63 | 26.85 | |
| K562 | 0.00 | 19.42 | 0.00 | |
| HCT-15 | 47.59 | 59.13 | 15.96 | |
| MCF-7 | 60.27 | 81.81 | 48.40 | |
| SKLU-1 | 44.11 | 63.99 | 11.09 |
Neutral = neutral specie; Positive = cationic specie; Negative = anionic specie; EA = electronic affinity; I = ionization energy; μ = chemical potential; η = hardness; ω = electrophilicity; N = nucleophilicity index [34]; U251 = glia of central nerve system cancer cells; PC-3 = prostate cancer cells; K562 = leukemia cancer cells; HCT-15 = colon cancer cells; MCF-7 = breast; SKLU-1 = lung cancer cells.