Table 1.
Haddock parameters of SARS-CoV-2 Spike with ECD of AChBP (model of α7 AChRs) and potential nAChR agonists.
| Parameter | α-Conotoxin | Nicotine/Cytisine/Epibatidine/Varenicline |
|---|---|---|
| ΔG (kcal mol−1) | −9.8 | −9.2 |
| Kd (Molar) at 25.0 ℃ | 6.6E-08 | 1.7E-07 |
| Buried Surface Area | 1994.1 +/− 59.7 | 1656.9 +/− 89.3 |
| Van der Waals (Electrostatic) energy (kcal mol−1) | −70.0 +/− 6.1 | −50.8 +/− 3.4 |
| ICs charged-charged: | 1 | 0 |
| ICs charged-polar | 12 | 8 |
| ICs charged-apolar | 10 | 8 |
| ICs polar-polar | 6 | 3 |
| ICs polar-apolar | 17 | 13 |
| ICs apolar-apolar | 18 | 6 |