Table 6.
Binding free energy and physicochemical characteristics of phenolic compounds found in P. badius, P. grenadensis, and P. fastuosus extracts with the M and G proteins of MS2 and Φ- × 174
| Compound | LogP | TPSA (Molecular polar surface area) | Hydrogen bonds donors (nOHNH) | Hydrogen bonds acceptors (nON) | Number of rotatable bonds (Nrotb) | Binding Free Energy (Kcal/mol) | |
|---|---|---|---|---|---|---|---|
| M | G | ||||||
| Rutin | − 1.06 | 269.43 | 10 | 16 | 6 | − 7.3 | − 7.9 |
| 1,3-Dicaffeoylquinic acid | 1.42 | 211.28 | 7 | 12 | 9 | − 7.2 | − 6.4 |
| Chlorogenic acid | − 0.45 | 164.74 | 6 | 9 | 5 | − 6.3 | − 6.4 |
| Epicatechin | 1.37 | 110.37 | 5 | 6 | 1 | − 6.0 | − 6.1 |
| Catechin | 1.37 | 110.37 | 5 | 6 | 1 | − 5.9 | − 6.2 |
| Ferulic acid | 1.25 | 66.76 | 2 | 4 | 3 | − 5.4 | − 5.0 |
| Caffeic acid | 0.94 | 77.75 | 3 | 4 | 2 | − 5.3 | − 5.1 |
| Gallic acid | 0.59 | 97.98 | 4 | 5 | 1 | − 5.0 | − 4.8 |
| p-Coumaric acid | 1.43 | 57.53 | 2 | 3 | 2 | − 4.8 | − 4.9 |