Table 3.
Calculated values of key physical properties for select PBG structuresa.
| PBG (linkers) | Methylenes per repeat | Total vdW SA (Å2)b | Positive vdW SA (Å2)c | Positive SA (%)d | Total SASA (Å2)e | Hydrophobic SASA (Å2)f | Hydrophobic SASA (%)g | log P (o/w)h |
|---|---|---|---|---|---|---|---|---|
| PEB (2-2) | 4 | 950.7 | 799.1 | 84 | 1493.6 | 315.34 | 21 | −2.45 |
| PEHMB (2-6) | 8 | 1206.1 | 901.5 | 75 | 1892.4 | 707.11 | 37 | 2.85 |
| PTMB (4-4) | 8 | 1196.3 | 901.5 | 75 | 1880.3 | 695.17 | 37 | 2.85 |
| PPHMB (3-6) | 9 | 1258.0 | 927.1 | 74 | 1991.3 | 815.35 | 41 | 4.18 |
| PBHMB (4-6) | 10 | 1318.6 | 952.7 | 72 | 2064.0 | 889.33 | 43 | 5.51 |
| PEOMB (2-8) | 10 | 1317.3 | 952.7 | 72 | 2031.2 | 864.58 | 43 | 5.51 |
| PHMB (6-6) | 12 | 1428.7 | 1003.9 | 70 | 2243.8 | 1102.51 | 49 | 8.16 |
a
Values were calculated for a three repeat-unit oligomer capped by a biguanide.
b
Total vdW SA.
c
Total positively charged vdW SA.
d
Percent positively charged vdW SA (relative to total SA).
e
Total SASA; the solvent refers to water.
f
Total hydrophobic SASA.
g
Percent hydrophobic SASA (relative to total SASA).
h
The log P (o/w) values refer to charge-neutral species, calculated using the Molecular Operating Environment molecular modeling program (Chemical Computing Group, Montreal, Quebec, Canada). Higher positive values indicate increasing lipophilicity, whereas a negative value indicates that the molecule is hydrophilic.