Table 2 Energetic parameters of M7, M8, M12 and Dabrafenib in gas and solvent phase.
From: Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach
Compound | EHOMO (eV) | ELUMO (eV) | ∆Egap (eV) | Potential ionization I(eV) | Affinity A(eV) | Electron donating power (ω−) | Electron accepting power (ω+) | Electrophilicity (Δω±) |
|---|---|---|---|---|---|---|---|---|
M7 | ||||||||
Gas | − 0.218 | − 0.023 | 0.194 | 0.218 | 0.023 | 0.147 | 0.027 | 0.174 |
Sol | − 0.221 | − 0.023 | 0.197 | 0.221 | 0.023 | 0.150 | 0.027 | 0.177 |
M8 | ||||||||
Gas | − 0.218 | − 0.022 | 0.195 | 0.218 | 0.022 | 0.147 | 0.026 | 0.173 |
Sol | − 0.220 | − 0.025 | 0.195 | 0.220 | 0.025 | 0.152 | 0.028 | 0.180 |
M12 | ||||||||
Gas | − 0.218 | − 0.019 | 0.198 | 0.218 | 0.019 | 0.143 | 0.024 | 0.168 |
Sol | − 0.221 | − 0.021 | 0.199 | 0.221 | 0.021 | 0.147 | 0.026 | 0.172 |
Dabrafenib | ||||||||
Gas | − 0.233 | − 0.074 | 0.159 | 0.233 | 0.074 | 0.236 | 0.082 | 0.318 |
Sol | − 0.231 | − 0.073 | 0.158 | 0.231 | 0.073 | 0.233 | 0.081 | 0.313 |
Compound | Hardness (η) | Softness (S) | Electronegativity (X) | Chemical potential (μ) | Electrophilicity index (ω) | |||
|---|---|---|---|---|---|---|---|---|
M7 | ||||||||
Gas | 0.097 | 5.135 | 0.121 | − 0.121 | 0.075 | |||
Sol | 0.099 | 5.072 | 0.123 | − 0.123 | 0.076 | |||
M8 | ||||||||
Gas | 0.098 | 5.126 | 0.121 | − 0.121 | 0.074 | |||
Sol | 0.098 | 5.123 | 0.123 | − 0.123 | 0.078 | |||
M12 | ||||||||
Gas | 0.099 | 5.042 | 0.119 | − 0.119 | 0.071 | |||
Sol | 0.100 | 5.01 | 0.121 | − 0.121 | 0.074 | |||
Dabrafenib | ||||||||
Gas | 0.080 | 6.28 | 0.154 | − 0.154 | 0.149 | |||
Sol | 0.079 | 6.34 | 0.152 | − 0.152 | 0.147 | |||
