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Drug-Receptor Interaction of Peptidic HIV-1 Protease: Intermolecular Interaction-III
Online Journal of Microbiological Research
| Vol 3, Issue 1
Table 8. Calculation of ΔELH, ΔN and ΔE of EI-complexesformed, when HIV-1-PRIs interact with binding site on HIV-1-PR
| No. | DεHOMO | DεLUMO | Val | Ile | No. | DεHOMO | DεLUMO | Val | Ile |
| RεHOMO =-10.09 | RεHOMO =-10.22 | RεHOMO =-10.09 | RεHOMO =-10.22 | ||||||
| RεLUMO =0.67 | RεLUMO =0.46 | RεLUMO =0.67 | RεLUMO =0.46 | ||||||
| ΔELH | ΔELH | ΔELH | ΔELH | ||||||
| 1 | -9.711 | -0.220 | 10.378 | 9.996 | 27 | -9.743 | -1.207 | 10.409 | 9.008 |
| 2 | -9.769 | -0.250 | 10.436 | 9.965 | 28 | -9.764 | -0.172 | 10.431 | 10.043 |
| 3 | -9.563 | -1.148 | 10.229 | 9.067 | 29 | -9.335 | -0.139 | 10.001 | 9.791 |
| 4 | -9.783 | -0.240 | 10.449 | 9.975 | 30 | -9.706 | -0.140 | 10.372 | 10.075 |
| 5 | -9.779 | -0.172 | 10.446 | 10.044 | 31 | -9.247 | -0.618 | 9.913 | 9.597 |
| 6 | -9.804 | -0.233 | 10.470 | 9.983 | 32 | -9.720 | -0.602 | 10.387 | 9.613 |
| 7 | -9.817 | -0.299 | 10.483 | 9.916 | 33 | -9.692 | -0.501 | 10.359 | 9.714 |
| 8 | -9.533 | -1.146 | 10.200 | 9.069 | 34 | -9.427 | -0.960 | 10.094 | 9.255 |
| 9 | -9.628 | -0.248 | 10.294 | 9.968 | 35 | -9.603 | -0.155 | 10.269 | 10.061 |
| 10 | -9.525 | -1.126 | 10.191 | 9.089 | 36 | -9.766 | -0.150 | 10.432 | 10.065 |
| 11 | -9.646 | -0.207 | 10.313 | 10.008 | 37 | -9.785 | 0.001 | 10.451 | 10.216 |
| 12 | -9.515 | -1.221 | 10.181 | 8.994 | 38 | -9.680 | -0.104 | 10.346 | 10.111 |
| 13 | -9.852 | -0.218 | 10.518 | 9.997 | 39 | -9.711 | 0.014 | 10.377 | 10.168 |
| 14 | -9.535 | -1.132 | 10.201 | 9.083 | 40 | -9.787 | -0.006 | 10.454 | 10.209 |
| 15 | -9.699 | -0.237 | 10.365 | 9.979 | 41 | -9.775 | -0.209 | 10.442 | 10.007 |
| 16 | -9.664 | -0.571 | 10.331 | 9.644 | 42 | -9.759 | -0.123 | 10.425 | 10.092 |
| 17 | -9.433 | -1.220 | 10.099 | 8.995 | 43 | -9.764 | 0.020 | 10.430 | 10.221 |
| 18 | -9.690 | -0.150 | 10.357 | 10.065 | 44 | -9.742 | -0.150 | 10.408 | 10.065 |
| 19 | -9.682 | -0.122 | 10.348 | 10.094 | 45 | -9.500 | -0.167 | 10.166 | 9.957 |
| 20 | -9.724 | -0.135 | 10.391 | 10.081 | 46 | -9.489 | -0.146 | 10.155 | 9.945 |
| 21 | -9.838 | -0.195 | 10.504 | 10.020 | 47 | -9.780 | -0.006 | 10.447 | 10.209 |
| 22 | -9.682 | -0.648 | 10.348 | 9.567 | 48 | -9.597 | -0.009 | 10.263 | 10.054 |
| 23 | -9.274 | -0.492 | 9.941 | 9.723 | 49 | -9.754 | -0.042 | 10.420 | 10.174 |
| 24 | -9.784 | -1.019 | 10.450 | 9.196 | 50 | 3.855 | 4.990 | -3.189 | 15.205 |
| 25 | -9.526 | -0.145 | 10.192 | 9.983 | 51 | -9.784 | -0.160 | 10.451 | 10.056 |
| 26 | -8.911 | -0.143 | 9.948 | 9.368 | |||||
εHOMO: energy of highest occupied molecular orbital, εLUMO: energy of lowest unoccupied molecular orbital, ΔELH = εLUMO – εHOMO, χ: electronegativity, η: hardness, Val: valine, Ile: isoleucine, ΔN: shift in charge, ΔE: lowering of energy, and. R: receptor amino acid, D stand for drug (HIV-1-PRIs)