Table 5 Results of koopmans’ theorem-based DFT calculations of the global reactivity parameters of lead compound 21 and CCL.
From: Molecular docking and dynamics reveal novel CDK6 inhibitors for targeted glioblastoma therapy
Parameters for DFT analysis | Compound 21 | CCL |
|---|---|---|
HOMO (a.u.) | − 0.20846 | − 0.18734 |
LUMO (a.u.) | − 0.05361 | − 0.06095 |
Energy Gap (ΔEGap) (eV) | 4.21 | 3.44 |
Ionization Potential (I) (eV) | 5.67 | 5.10 |
Electron affinity (A) (eV) | 1.46 | 1.66 |
Electronegativity χ (eV) | 6.57 | 3.38 |
Electrochemical potential µ (eV) | − 6.57 | − 3.38 |
Hardness η (eV) | 2.11 | 1.72 |
Softness S (eV− 1) | 0.475 | 0.582 |
Electrophilicity ω (eV) | 3.02 | 3.32 |
