Drug-Receptor Interaction of Peptidic HIV-1 Protease: Polar Effect-II
Table 6. ΔE‡nm value derived from interaction betweenreceptor protein of enzyme and inhibitors
| Compd. No. | Carbon Atom | E‡n(eff) | Val | Ile | Compd. No. |
| Oxygen Atom
| E‡m(eff) |
| Val | Ile |
| (E‡m(eff) =-26.850) | (E‡m(eff) =-26.435) | (E‡n(eff) =54.482) | (E‡n(eff) =55.280) | ||||||||
| ΔE‡nm | ΔE‡nm | ΔE‡nm | ΔE‡nm | ||||||||
| Group A 1 | C11 | 56.480 | 82.915 | 83.330 | 1 |
| O13 | -28.032 |
| 82.514 | 83.312 |
| 2 | C11 | 56.859 | 83.709 | 83.294 | 2 |
| O13 | -27.693 |
| 82.175 | 82.973 |
| 3 | C11 | 55.809 | 82.659 | 82.244 | 3 |
| O13 | -28.872 |
| 83.354 | 84.152 |
| 4 | C11 | 55.999 | 82.849 | 82.434 | 4 |
| O13 | -28.427 |
| 82.909 | 83.707 |
| 5 | C7 | 55.529 | 82.379 | 81.964 | 5 |
| O13 | -30.771 |
| 85.253 | 86.051 |
| 6 | C7 | 55.362 | 82.212 | 81.797 | 6 |
| O13 | -30.198 |
| 84.680 | 85.478 |
| 7 | C11 | 55.582 | 82.432 | 82.017 | 7 |
| O13 | -28.876 |
| 83.358 | 84.156 |
| 8 | C11 | 56.444 | 83.294 | 82.879 | 8 |
| O13 | -26.478 |
| 80.960 | 81.758 |
| 9 | C11 | 56.372 | 83.222 | 82.807 | 9 |
| O13 | -22.298 |
| 76.780 | 77.578 |
| 10 | C7 | 55.573 | 82.423 | 82.008 | 10 |
| O13 | -29.608 |
| 84.090 | 84.888 |
| 11 | C11 | 55.961 | 82.811 | 82.396 | 11 |
| O13 | -29.661 |
| 84.143 | 84.941 |
| 12 | C7 | 55.910 | 82.760 | 82.345 | 12 |
| O13 | -29.367 |
| 83.849 | 84.647 |
| 13 | C11 | 56.349 | 83.199 | 82.784 | 13 |
| O13 | -28.869 |
| 83.351 | 84.149 |
| 14 | C11 | 56.139 | 82.989 | 82.574 | 14 |
| O13 | -28.097 |
| 82.579 | 83.377 |
| 15 | C11 | 56.518 | 83.368 | 82.953 | 15 |
| O13 | -28.445 |
| 82.927 | 83.725 |
| 16 | C11 | 55.569 | 82.419 | 82.004 | 16 |
| O13 | -27.897 |
| 82.379 | 83.177 |
| 17 | C11 | 56.003 | 82.853 | 82.438 | 17 |
| O13 | -29.154 |
| 83.636 | 84.434 |
| 18 | C11 | 55.698 | 82.548 | 82.133 | 18 |
| O13 | -28.434 |
| 82.916 | 83.714 |
| Group B 19 | C21 | 56.510 | 83.360 | 82.945 | 19 |
| O23 | -26.012 |
| 80.494 | 81.292 |
| 20 | C22 | 56.396 | 83.246 | 82.831 | 20 |
| O23 | -26.864 |
| 81.346 | 82.144 |
| 21 | C22 | 56.311 | 83.161 | 82.746 | 21 |
| O23 | -26.062 |
| 80.544 | 81.342 |
| 22 | C21 | 56.712 | 83.562 | 83.147 | 22 |
| O23 | -25.602 |
| 80.084 | 80.882 |
| 23 | C21 | 56.526 | 83.376 | 82.961 | 23 |
| O23 | -26.017 |
| 80.499 | 81.297 |
| 24 | C7 | 57.200 | 84.050 | 83.635 | 24 |
| O23 | -25.624 |
| 80.106 | 80.904 |
| 25 | C22 | 56.291 | 83.141 | 82.726 | 25 |
| O32 | -26.390 |
| 80.872 | 81.670 |
| 26 | C22 | 56.170 | 83.020 | 82.605 | 26 |
| O32 | -26.417 |
| 80.899 | 81.697 |
| 27 | C21 | 56.590 | 83.440 | 83.025 | 27 |
| O32 | -25.490 |
| 79.972 | 80.770 |
| 28 | C22 | 56.676 | 83.526 | 83.111 | 28 |
| O23 | -25.626 |
| 80.108 | 80.906 |
| 29 | C22 | 56.225 | 83.075 | 82.660 | 29 |
| O32 | -26.480 |
| 80.962 | 81.760 |
| 30 | C22 | 56.297 | 83.147 | 82.732 | 30 |
| O32 | -26.202 |
| 80.684 | 81.482 |
| 31 | C21 | 56.579 | 83.429 | 83.014 | 31 |
| O23 | -25.972 |
| 80.454 | 81.252 |
| 32 | C7 | 56.437 | 83.287 | 82.872 | 32 |
| O32 | -24.795 |
| 79.277 | 80.075 |
| 33 | C21 | 56.624 | 83.474 | 83.059 | 33 |
| O23 | -25.752 |
| 80.234 | 81.032 |
| 34 | C21 | 56.618 | 83.468 | 83.053 | 34 |
| O23 | -25.721 |
| 80.203 | 81.001 |
| 35 | C21 | 56.213 | 83.063 | 82.648 | 35 |
| O32 | -26.332 |
| 80.814 | 81.612 |
| Group C 36 | C12 | 56.327 | 83.177 | 82.762 | 36 |
| O21 | -27.011 |
| 81.493 | 82.291 |
| 37 | C11 | 56.389 | 83.239 | 82.824 | 37 |
| O21 | -26.680 |
| 81.162 | 81.960 |
| 38 | C11 | 56.539 | 83.389 | 82.974 | 38 |
| O29 | -26.696 |
| 81.178 | 81.976 |
| 39 | C12 | 56.662 | 83.512 | 83.097 | 39 |
| O13 | -26.466 |
| 80.948 | 81.746 |
| 40 | C11 | 56.578 | 83.428 | 83.013 | 40 |
| O13 | -25.314 |
| 79.796 | 80.594 |
| 41 | C11 | 56.507 | 83.357 | 82.942 | 41 |
| O13 | -26.678 |
| 81.160 | 81.958 |
| 42 | C11 | 56.009 | 82.859 | 82.444 | 42 |
| O13 | -26.137 |
| 80.619 | 81.417 |
| 43 | C11 | 56.111 | 82.961 | 82.546 | 43 |
| O13 | -26.234 |
| 80.716 | 81.514 |
| 44 | C11 | 56.483 | 83.333 | 82.918 | 44 |
| O13 | -26.385 |
| 80.867 | 81.665 |
| 45 | C11 | 55.926 | 82.776 | 82.361 | 45 |
| O13 | -27.401 |
| 81.883 | 82.681 |
| 46 | C7 | 55.980 | 82.830 | 82.415 | 46 |
| O13 | -27.006 |
| 81.488 | 82.286 |
| 47 | C11 | 56.564 | 83.414 | 82.999 | 47 |
| O29 | -26.879 |
| 81.361 | 82.159 |
| 48 | C11 | 56.515 | 83.365 | 82.950 | 48 |
| O29 | -26.731 |
| 81.213 | 82.011 |
| 49 | C11 | 56.666 | 83.516 | 83.101 | 49 |
| O29 | -26.150 |
| 80.632 | 81.430 |
| 50 | C7 | 56.567 | 83.417 | 83.002 | 50 |
| O29 | -26.150 |
| 80.632 | 81.430 |
| 51 | C11 | 56.396 | 83.246 | 82.831 | 51 |
| O29 | -26.023 |
| 80.505 | 81.303 |