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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 6. Calculation of ΔELH, ΔN and ΔE of EI-complexesformed, when HIV-1-PRIs interact with binding site on HIV-1-PR
| No. | χD | ηD | Val | Ile | No. | χD | ηD | Val | Ile | |||||
| χR =4.71 | χR =4.88 | χR =4.71 | χR =4.88 | |||||||||||
| ηR = 5.38 | ηR = 5.34 | ηR = 5.38 | ηR = 5.34 | |||||||||||
| ΔN | ΔE | ΔN | ΔE | ΔN | ΔE | ΔN | ΔE | |||||||
| 1 | 4.97 | 4.75 | 0.0128 | -0.0020 | 0.0045 | -0.0002 | 27 | 5.47 | 4.27 | 0.0394 | -0.0150 | 0.0307 | -0.0091 | |
| 2 | 5.01 | 4.76 | 0.0148 | -0.0020 | 0.0064 | -0.0004 | 28 | 4.97 | 4.80 | 0.0128 | -0.0020 | 0.0044 | -0.0002 | |
| 3 | 5.36 | 4.21 | 0.0339 | -0.0110 | 0.0251 | -0.0060 | 29 | 4.74 | 4.60 | 0.0015 | 0.0000 | 0.0070 | -0.0005 | |
| 4 | 5.01 | 4.77 | 0.0148 | -0.0020 | 0.0064 | -0.0004 | 30 | 4.92 | 4.78 | 0.0103 | -0.0010 | 0.0020 | 0.0000 | |
| 5 | 4.98 | 4.80 | 0.0133 | -0.0020 | 0.0049 | -0.0002 | 31 | 4.93 | 4.31 | 0.0114 | -0.0010 | 0.0026 | -0.0001 | |
| 6 | 5.02 | 4.79 | 0.0152 | -0.0020 | 0.0069 | -0.0005 | 32 | 5.16 | 4.56 | 0.0226 | -0.0050 | 0.0141 | -0.0020 | |
| 7 | 5.06 | 4.76 | 0.0173 | -0.0030 | 0.0089 | -0.0008 | 33 | 5.10 | 4.60 | 0.0195 | -0.0040 | 0.0111 | -0.0012 | |
| 8 | 5.34 | 4.19 | 0.0329 | -0.0100 | 0.0241 | -0.0056 | 34 | 5.19 | 4.23 | 0.0250 | -0.0060 | 0.0162 | -0.0025 | |
| 9 | 4.94 | 4.69 | 0.0114 | -0.0010 | 0.0030 | -0.0001 | 35 | 4.88 | 4.72 | 0.0084 | -0.0010 | 0.0000 | 0.0000 | |
| 10 | 5.33 | 4.20 | 0.0324 | -0.0100 | 0.0236 | -0.0053 | 36 | 4.96 | 4.81 | 0.0123 | -0.0020 | 0.0039 | -0.0002 | |
| 11 | 4.93 | 4.72 | 0.0109 | -0.0010 | 0.0025 | -0.0001 | 37 | 4.89 | 4.89 | 0.0088 | -0.0010 | 0.0005 | 0.0000 | |
| 12 | 5.37 | 4.15 | 0.0346 | -0.0110 | 0.0258 | -0.0063 | 38 | 4.89 | 4.79 | 0.0088 | -0.0010 | 0.0005 | 0.0000 | |
| 13 | 5.03 | 4.82 | 0.0157 | -0.0030 | 0.0074 | -0.0006 | 39 | 4.85 | 4.86 | 0.0068 | 0.0000 | 0.0015 | 0.0000 | |
| 14 | 5.33 | 4.20 | 0.0324 | -0.0100 | 0.0236 | -0.0053 | 40 | 4.90 | 4.89 | 0.0093 | -0.0010 | 0.0010 | 0.0000 | |
| 15 | 4.97 | 4.73 | 0.0129 | -0.0020 | 0.0045 | -0.0002 | 41 | 4.99 | 4.78 | 0.0138 | -0.0020 | 0.0054 | -0.0003 | |
| 16 | 5.12 | 4.55 | 0.0206 | -0.0040 | 0.0121 | -0.0015 | 42 | 4.94 | 4.82 | 0.0113 | -0.0010 | 0.0030 | -0.0001 | |
| 17 | 5.33 | 4.11 | 0.0327 | -0.0100 | 0.0238 | -0.0054 | 43 | 4.87 | 4.89 | 0.0078 | -0.0010 | 0.0005 | 0.0000 | |
| 18 | 4.92 | 4.77 | 0.0103 | -0.0010 | 0.0020 | 0.0000 | 44 | 4.95 | 4.80 | 0.0118 | -0.0010 | 0.0035 | -0.0001 | |
| 19 | 4.90 | 4.78 | 0.0094 | -0.0010 | 0.0010 | 0.0000 | 45 | 4.83 | 4.67 | 0.0060 | 0.0000 | 0.0025 | -0.0001 | |
| 20 | 4.93 | 4.79 | 0.0108 | -0.0010 | 0.0025 | -0.0001 | 46 | 4.82 | 4.67 | 0.0055 | 0.0000 | 0.0030 | -0.0001 | |
| 21 | 5.02 | 4.82 | 0.0152 | -0.0020 | 0.0069 | -0.0005 | 47 | 4.89 | 4.89 | 0.0088 | -0.0010 | 0.0005 | 0.0000 | |
| 22 | 5.17 | 4.52 | 0.0232 | -0.0050 | 0.0147 | -0.0021 | 48 | 4.80 | 4.79 | 0.0044 | 0.0000 | 0.0039 | -0.0002 | |
| 23 | 4.88 | 4.39 | 0.0087 | -0.0010 | 0.0000 | 0.0000 | 49 | 4.90 | 4.86 | 0.0093 | -0.0010 | 0.0010 | 0.0000 | |
| 24 | 5.40 | 4.38 | 0.0353 | -0.0120 | 0.0267 | -0.0070 | 50 | 4.99 | 4.82 | 0.0137 | -0.0020 | 0.0054 | -0.0003 | |
| 25 | 4.84 | 4.69 | 0.0065 | 0.0000 | -0.0020 | 0.0000 | 51 | 4.97 | 4.81 | 0.0128 | -0.0020 | 0.0044 | -0.0002 | |
| 26 | 4.53 | 4.38 | 0.0092 | -0.0010 | 0.0180 | -0.0032 | ||||||||
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)