Drug-Receptor Interaction of Peptidic HIV-1 Protease: Polar Effect-II
Table 4. Values of quantum chemical descriptors with observed biologicalactivities of fifty one peptidic HIV-1-PRIs
| No. |
| Descriptors |
| o(log1/C) | ||||||||
|
| Electrophilic Site |
| Nucleophilic Site |
| ||||||||
|
| Site | IPn | EAn | E‡n(eff) |
| Site | IPm | EAm | E‡m(eff) |
| ||
| Group A 1 |
| C11 | 12.758 | -2.827 | 56.480 |
| O13 | 26.544 | -16.613 | -28.032 |
| 5.82 |
| 2 |
| C11 | 12.842 | -2.823 | 56.859 |
| O13 | 26.346 | -16.327 | -27.693 |
| 6.03 |
| 3 |
| C11 | 12.557 | -1.846 | 55.809 |
| O13 | 27.529 | -16.818 | -28.872 |
| 6.90 |
| 4 |
| C11 | 12.641 | -2.618 | 55.999 |
| O13 | 26.871 | -16.848 | -28.427 |
| 6.29 |
| 5 |
| C7 | 12.536 | -2.585 | 55.529 |
| O13 | 28.494 | -18.543 | -30.771 |
| 6.48 |
| 6 |
| C7 | 12.493 | -2.456 | 55.362 |
| O13 | 28.132 | -18.095 | -30.198 |
| 6.59 |
| 7 |
| C11 | 12.539 | -2.423 | 55.582 |
| O13 | 27.236 | -17.120 | -28.876 |
| 7.46 |
| 8 |
| C11 | 12.706 | -2.027 | 56.444 |
| O13 | 25.809 | -15.129 | -26.478 |
| 8.22 |
| 9 |
| C11 | -3.313 | 4.170 | 56.372 |
| O13 | -12.725 | 6.3890 | -22.298 |
| 7.89 |
| 10 |
| C7 | 12.506 | -1.854 | 55.573 |
| O13 | 28.020 | -17.369 | -29.608 |
| 8.52 |
| 11 |
| C11 | 12.642 | -2.788 | 55.961 |
| O13 | 27.661 | -17.807 | -29.661 |
| 7.54 |
| 12 |
| C7 | 12.579 | -1.843 | 55.910 |
| O13 | 27.892 | -17.156 | -29.367 |
| 8.30 |
| 13 |
| C11 | 12.720 | -2.650 | 56.349 |
| O13 | 27.208 | -17.138 | -28.869 |
| 7.72 |
| 14 |
| C11 | 12.637 | -1.970 | 56.139 |
| O13 | 26.921 | -16.327 | -28.097 |
| 8.52 |
| 15 |
| C11 | 12.767 | -2.832 | 56.518 |
| O13 | 26.840 | -16.904 | -28.445 |
| 5.19 |
| 16 |
| C11 | 12.542 | -2.527 | 55.569 |
| O13 | 26.490 | -16.475 | -27.897 |
| 5.29 |
| 17 |
| C11 | 12.626 | -2.342 | 56.003 |
| O13 | 27.517 | -17.232 | -29.154 |
| 6.98 |
| 18 |
| C11 | 12.536 | -1.891 | 55.698 |
| O13 | 27.185 | -16.540 | -28.434 |
| 7.72 |
| Group B 19 |
| C21 | 12.773 | -2.970 | 56.510 |
| O23 | 25.036 | -15.233 | -26.012 |
| 9.60 |
| 20 |
| C22 | 12.743 | -2.884 | 56.396 |
| O23 | 25.675 | -15.816 | -26.864 |
| 8.11 |
| 21 |
| C22 | 12.713 | -2.680 | 56.311 |
| O23 | 25.187 | -15.154 | -26.062 |
| 9.72 |
| 22 |
| C21 | 12.789 | -2.459 | 56.712 |
| O23 | 25.006 | -14.676 | -25.602 |
| 9.59 |
| 23 |
| C21 | 12.779 | -3.012 | 56.526 |
| O23 | 25.022 | -15.255 | -26.017 |
| 9.64 |
| 24 |
| C7 | 12.877 | -2.074 | 57.200 |
| O23 | 25.258 | -14.455 | -25.624 |
| 9.22 |
| 25 |
| C22 | 12.729 | -3.058 | 56.291 |
| O32 | 25.241 | -15.570 | -26.390 |
| 9.54 |
| 26 |
| C22 | 12.738 | -3.683 | 56.170 |
| O32 | 24.953 | -15.898 | -26.417 |
| 9.51 |
| 27 |
| C21 | 12.725 | -1.775 | 56.590 |
| O32 | 25.235 | -14.286 | -25.490 |
| 9.57 |
| 28 |
| C22 | 12.804 | -2.868 | 56.676 |
| O23 | 24.825 | -14.889 | -25.626 |
| 5.53 |
| 29 |
| C22 | 12.725 | -3.252 | 56.225 |
| O32 | 25.207 | -15.734 | -26.480 |
| 9.80 |
| 30 |
| C22 | 12.721 | -2.874 | 56.297 |
| O32 | 25.194 | -15.348 | -26.202 |
| 7.56 |
| 31 |
| C21 | 12.786 | -2.921 | 56.579 |
| O23 | 25.038 | -15.174 | -25.972 |
| 9.14 |
| 32 |
| C7 | 12.726 | -2.404 | 56.437 |
| O32 | 24.422 | -14.099 | -24.795 |
| 8.27 |
| 33 |
| C21 | 12.777 | -2.583 | 56.624 |
| O23 | 25.046 | -14.852 | -25.752 |
| 9.28 |
| 34 |
| C21 | 12.767 | -2.432 | 56.618 |
| O23 | 25.093 | -14.759 | -25.721 |
| 9.60 |
| 35 |
| C21 | 12.706 | -2.949 | 56.213 |
| O32 | 25.243 | -15.486 | -26.332 |
| 9.77 |
| Group C 36 |
| C12 | 12.723 | -2.807 | 56.327 |
| O21 | 25.809 | -15.892 | -27.011 |
| 6.94 |
| 37 |
| C11 | 12.746 | -2.961 | 56.389 |
| O21 | 25.506 | -15.721 | -26.680 |
| 8.02 |
| 38 |
| C11 | 12.781 | -2.996 | 56.539 |
| O29 | 25.517 | -15.733 | -26.696 |
| 7.47 |
| 39 |
| C12 | 12.815 | -3.118 | 56.662 |
| O13 | 25.309 | -15.612 | -26.466 |
| 6.16 |
| 40 |
| C11 | 12.789 | -2.996 | 56.578 |
| O13 | 24.530 | -14.737 | -25.314 |
| 6.79 |
| 41 |
| C11 | 12.759 | -2.720 | 56.507 |
| O13 | 25.631 | -15.593 | -26.678 |
| 7.18 |
| 42 |
| C11 | 12.652 | -2.770 | 56.009 |
| O13 | 25.166 | -15.284 | -26.137 |
| 6.67 |
| 43 |
| C11 | 12.684 | -2.939 | 56.111 |
| O13 | 25.166 | -15.422 | -26.234 |
| 6.91 |
| 44 |
| C11 | 12.762 | -2.869 | 56.483 |
| O13 | 25.349 | -15.456 | -26.385 |
| 9.16 |
| 45 |
| C11 | 12.652 | -3.120 | 55.926 |
| O13 | 25.895 | -16.363 | -27.401 |
| 9.75 |
| 46 |
| C7 | 12.660 | -3.025 | 55.980 |
| O13 | 25.664 | -16.029 | -27.006 |
| 7.39 |
| 47 |
| C11 | 12.786 | -3.000 | 56.564 |
| O29 | 25.649 | -15.862 | -26.879 |
| 4.52 |
| 48 |
| C11 | 12.786 | -3.180 | 56.515 |
| O29 | 25.453 | -15.847 | -26.731 |
| 6.89 |
| 49 |
| C11 | 12.810 | -3.014 | 56.666 |
| O29 | 25.224 | -15.244 | -26.150 |
| 6.84 |
| 50 |
| C7 | 12.776 | -2.796 | 56.567 |
| O29 | 25.224 | -15.244 | -26.150 |
| 10.00 |
| 51 |
| C11 | 12.738 | -2.794 | 56.396 |
| O29 | 25.115 | -15.171 | -26.023 |
| 7.41 |