Table 4.
Calculated quantum reactivity descriptors of the lead, 3-O-(6-galloylglucoside) and Remdesivir using PM7 Hamiltonian method
| SN | Quantum chemical property | Lead (C33) | 3-O-(6-galloylglucoside) | Remdesivir |
|---|---|---|---|---|
| 1 | HOMO | − 8.898 eV | − 9.083 eV | − 8.728 eV |
| 2 | LUMO | − 1.636 eV | − 1.134 eV | − 0.497 eV |
| 3 | Energy Gap (ΔE) | − 7.262 eV | − 7.949 eV | − 8.231 eV |
| 4 | Ionization potential (I) | 8.898 eV | 9.083 eV | 8.728 eV |
| 5 | Electron affinity (A) | 1.636 eV | 1.134 eV | 0.497 eV |
| 6 | Chemical hardness (η) | 3.631 eV | 3.975 eV | 4.116 eV |
| 7 | Chemical softness (ζ) | 0.275 (eV)−1 | 0.252 (eV)−1 | 0.243 (eV)−1 |
| 8 | Electronegativity (χ) | 5.267 eV | 5.109 eV | 4.613 eV |
| 9 | Chemical potential (µ) | − 5.267 eV | − 5.109 eV | − 4.613 eV |
| 10 | Electrophilicity index (ω) | 3.820 eV | 3.283 eV | 2.585 eV |
| 11 | Dipole moment (M) | 6.090 a.u | 2.221 a.u | 8.419 a.u |
ΔE = HOMOε – LUMOε, I = − EHOMO, A = − ELUMO, η = (I – A)/2, ζ = 1/η, χ = (I + A)/2, µ = − (I + A)/2, ω = µ2/2η