Table 1.
Energy of binding (Eb), lowest β-blocker inter-atomic distance of interaction (dA–P), and HOMO-LUMO gap (ΔHL) obtained for the fifteen most stable configurations of beta-blocker DDI systems ordered according to their pharmacodynamic relevance (DFT results obtained by modeling DDI in the absence of fibrinogen E-region molecule).
| Ranking | Configuration | |Eb| (eV) | ΔHL (eV) | dA–P(Å) |
|---|---|---|---|---|
| 1 | XII | 2.40 | 2.02 | 1.84 (O-H) |
| 2 | IV | 2.36 | 2.11 | 1.64 (O-H) |
| 3 | II | 1.99 | 1.87 | 1.59 (N-H) |
| 4 | XIII | 1.99 | 2.26 | 1.77 (H-O) |
| 5 | XIV | 1.99 | 2.15 | 2.08 (N-H) |
| 6 | XI | 1.97 | 1.63 | 1.59 (O-H) |
| 7 | VI | 1.92 | 1.90 | 2.25 (N-H) |
| 8 | VII | 1.88 | 2.13 | 2.09 (H-H) |
| 9 | X | 1.84 | 2.29 | 2.12 (O-H) |
| 10 | VIII | 1.83 | 2.30 | 1.80 (H-O) |
| 11 | III | 1.82 | 2.22 | 2.07 (H-H) |
| 12 | I | 1.76 | 1.47 | 1.84 (O-H) |
| 13 | IX | 1.71 | 2.20 | 2.10 (O-H) |
| 14 | V | 1.67 | 1.97 | 2.52 (C-H) |
| 15 | XV | 1.67 | 2.21 | 1.91 (H-H) |