Table 1. Overview of Polymer and Polyplex Characterization and Machine Learning Model Descriptorsa.
|
Rh(nm) at N/P |
mobility
at N/P |
|||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Entry | Mn (kDa) | % cat. | clogP | pKa | nHill | ζ (mv) | 5 | 10 | 20 | 5 | 10 | 20 |
| P1 | 18.4 | 100 | 9.2 | 6.7 | 4.2 | 12.4 | 873 | 638 | 1538 | F | F | F |
| P2 | 19.6 | 53 | 3.0 | - | - | –14.1 | 60 | 74 | 78 | N | N | N |
| P3 | 25.4 | 42 | –3.6 | - | - | 0.1 | 42 | 51 | 41 | N | N | N |
| P4 | 32.1 | 35 | –9.6 | - | - | –5.2 | 31 | 95 | 132 | N | N | N |
| P5 | 11.3 | 100 | –0.8 | 8.1 | 2.4 | 15.2 | 398 | 2238 | 373 | F | F | F |
| P6 | 12.9 | 65 | –10.8 | 8.0 | 1.6 | 12.8 | 338 | 124 | 106 | F | F | F |
| P7 | 22.3 | 46 | –14.4 | 7.9 | 1.6 | 2.9 | 721 | 95 | 111 | F | F | F |
| P8 | 21.6 | 24 | –23.3 | 6.8 | 3.0 | 6.9 | 172 | 248 | 458 | F | F | F |
| P9 | 17.4 | 100 | 11.7 | 6.0 | 9.5 | 20.8 | 310 | 223 | 1249 | F | F | F |
| P10 | 27.2 | 68 | 4.9 | 6.4 | 14.5 | 5.6 | 162 | 198 | 234 | N | P | F |
| P11 | 32.9 | 56 | –2.3 | 6.9 | 13.4 | 2.2 | 78 | 79 | 93 | N | N | P |
| P12 | 31.9 | 29 | –9.0 | - | - | –13.8 | 50 | 45 | 46 | N | N | N |
| P13 | 17.7 | 100 | 5.0 | 6.9 | 3.2 | 21.7 | 39 | 34 | 34 | F | F | F |
| P14 | 8.6 | 72 | –0.2 | 6.9 | 3.2 | 5.6 | 2510 | 3856 | - | P | F | F |
| P15 | 17.3 | 59 | –11.5 | 7.5 | 1.5 | 3.8 | 110 | 134 | 116 | P | P | P |
| P16 | 16.9 | 26 | –16.8 | 7.8 | 1.6 | 0.0 | 30 | 49 | 42 | P | P | P |
| P17 | 10.1 | 0 | –40.3 | - | - | –10.9 | 48 | 57 | 44 | N | N | N |
| P18 | 23.6 | 77 | 6.8 | 6.9 | 2.7 | 4.2 | 122 | 108 | 444 | N | N | F |
| P19 | 30.8 | 52 | 4.3 | 6.6 | 3.5 | –7.1 | 60 | 59 | 56 | N | N | N |
| P20 | 39.4 | 33 | 1.8 | 6.5 | 3.2 | –11.7 | 48 | 35 | 25 | N | N | N |
| P21 | 31.7 | 71 | –0.9 | 7.8 | 1.8 | 16.2 | 47 | 95 | 56 | F | P | F |
| P22 | 74.9 | 43 | –0.8 | 8.1 | 1.4 | 8.6 | 59 | 58 | 77 | F | F | F |
| P23 | 21.6 | 36 | –0.6 | 7.8 | 1.6 | 7.0 | 54 | 74 | 53 | F | F | F |
| P24 | 18.2 | 64 | 8.6 | 6.6 | 11.3 | 6.3 | 626 | 1013 | 512 | N | N | N |
| P25 | 22.9 | 47 | 5.5 | 6.8 | 5.1 | 2.3 | 72 | 669 | 170 | N | N | N |
| P26 | 43.7 | 25 | 2.4 | 6.9 | 2.3 | –9.4 | 35 | 180 | 13 | N | N | N |
| P27 | 8.7 | 75 | 3.6 | 7.0 | 1.8 | 8.3 | 26 | 30 | 36 | P | P | P |
| P28 | 8.6 | 50 | 2.1 | 7.0 | 1.9 | 18.5 | 58 | 86 | - | P | P | N |
| P29 | 35.3 | 25 | 0.7 | 6.8 | 2.0 | –0.1 | 18 | 14 | 5 | P | P | P |
| P30 | 3.6 | 0 | –0.7 | - | - | 6.8 | 79 | 123 | 54 | N | N | N |
| P31 | 14.1 | 74 | 7.2 | 7.5 | 4.6 | 15.2 | 822 | 673 | 850 | F | F | F |
| P32 | 15 | 50 | 5.2 | 7.6 | 3.8 | 9.4 | 1645 | 1541 | 1053 | F | F | F |
| P33 | 10.9 | 30 | 3.2 | 7.8 | 3.1 | 5.6 | 382 | 838 | 917 | F | F | F |
| P34 | 21.3 | 61 | –0.4 | 8.2 | 3.5 | 22.7 | 61 | 54 | 53 | F | F | F |
| P35 | 24.2 | 44 | 0.2 | 8.2 | 2.2 | 21.0 | 45 | 37 | 172 | F | F | F |
| P36 | 24 | 23 | 0.8 | 6.9 | 2.1 | 18.4 | 81 | 49 | 45 | F | F | F |
| P37 | 17.7 | 65 | 9.1 | 6.5 | 11.5 | 16.2 | 778 | 3633 | 572 | F | F | F |
| P38 | 17.9 | 51 | 6.4 | 7.3 | 16.1 | 12.8 | 708 | 968 | 820 | F | F | F |
| P39 | 16.3 | 25 | 3.8 | 6.4 | 8.5 | –0.7 | 250 | 616 | 768 | F | F | F |
| P40 | 8.5 | 60 | 4.0 | 7.2 | 3.0 | 4.8 | 2655 | 2429 | 2483 | F | F | F |
| P41 | 11.2 | 42 | 3.1 | 7.2 | 3.2 | 7.9 | 2034 | 859 | - | F | F | F |
| P42 | 29.3 | 31 | 2.1 | 7.3 | 3.1 | 2.5 | 601 | 346 | 925 | F | F | F |
| P43 | 3.6 | 0 | –0.7 | - | - | 6.8 | 50 | 56 | 56 | N | N | N |
a
The molecular weight (Mn) is determined via SEC-MALS and the cationic incorporation by 1H NMR. We also report clogP (calculated), pKa (titration), nHill (titration), and ζ-potential (capillary electrophoresis). The polyplex radius Rh (intensity-weighted Rhvia dynamic light scattering) and mobility of pDNA during gel electrophoresis are represented at N/P ratios of 5, 10, and 20. F indicates tight binding while N signifies migration comparable with free pDNA. Intermediate binding is denoted by P.