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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 1. Evaluation of energy of protonation of first setinhibitors
| S. N. | Total energy of neutral compd. | Total energy at respective acceptor sites of protonated derivatives | Energy of protonation at respective acceptor sites | ||||||||||||||||||
| N1 | N4 | N8 | N10 | N14 | O13 | O15 | O23 | O25 | N1 | N4 | N8 | N10 | N14 | O13 | O15 | O23 | O25 | ||||
| 1 | -300.94 | -301.62 | -301.60 | -301.63 | -301.66 | -301.61 | -301.73 | -301.71 | -301.59 | -301.78 | 0.68 | 0.66 | 0.69 | 0.72 | 0.67 | 0.79 | 0.77 | 0.65 | 0.84 | ||
| 2 | -322.41 | -323.10 | -323.11 | -323.09 | -323.08 | -323.12 | -323.21 | -323.24 | -323.15 | -323.26 | 0.69 | 0.70 | 0.68 | 0.67 | 0.71 | 0.80 | 0.83 | 0.74 | 0.85 | ||
| 3 | -328.84 | -329.54 | -329.51 | -329.58 | -329.61 | -329.56 | -329.69 | -329.68 | -329.45 | -329.70 | 0.70 | 0.67 | 0.74 | 0.77 | 0.72 | 0.85 | 0.84 | 0.61 | 0.86 | ||
| 4 | -315.24 | -315.94 | -315.94 | -315.93 | -315.98 | -315.93 | -316.06 | -316.09 | -315.98 | -316.08 | 0.70 | 0.70 | 0.69 | 0.74 | 0.69 | 0.82 | 0.85 | 0.74 | 0.84 | ||
| 5 | -308.08 | -308.79 | -308.76 | -308.77 | -308.78 | -308.87 | -308.96 | -308.93 | -308.89 | -308.99 | 0.71 | 0.68 | 0.69 | 0.70 | 0.79 | 0.88 | 0.85 | 0.81 | 0.91 | ||
| 6 | -315.23 | -315.92 | -315.91 | -315.95 | -315.96 | -315.94 | -316.05 | -316.02 | -315.90 | -316.10 | 0.69 | 0.68 | 0.72 | 0.73 | 0.71 | 0.82 | 0.79 | 0.67 | 0.87 | ||
| 7 | -322.39 | -323.11 | -323.09 | -323.08 | -323.09 | -323.10 | -323.20 | -323.19 | -323.11 | -323.21 | 0.72 | 0.70 | 0.69 | 0.70 | 0.71 | 0.81 | 0.80 | 0.72 | 0.82 | ||
| 8 | -328.84 | -329.50 | -329.56 | -329.57 | -329.59 | -329.52 | -329.70 | -329.71 | -329.59 | -329.70 | 0.66 | 0.72 | 0.73 | 0.75 | 0.68 | 0.86 | 0.87 | 0.75 | 0.86 | ||
| 9 | -329.56 | -330.26 | -330.23 | -330.24 | -330.30 | -330.25 | -330.35 | -330.36 | -330.26 | -330.42 | 0.70 | 0.67 | 0.68 | 0.74 | 0.69 | 0.79 | 0.80 | 0.70 | 0.86 | ||
| 10 | -336.00 | -336.71 | -336.69 | -336.71 | -336.76 | -336.67 | -336.82 | -336.83 | -336.67 | -336.87 | 0.71 | 0.69 | 0.71 | 0.76 | 0.67 | 0.82 | 0.83 | 0.67 | 0.87 | ||
| 11 | -342.45 | -343.14 | -343.17 | -343.11 | -343.16 | -343.12 | -343.24 | -343.32 | -343.22 | -343.30 | 0.69 | 0.72 | 0.66 | 0.71 | 0.67 | 0.79 | 0.87 | 0.77 | 0.85 | ||
| 12 | -348.87 | -349.61 | -349.57 | -349.57 | -349.60 | -349.55 | -349.69 | -349.71 | -349.62 | -349.70 | 0.74 | 0.70 | 0.70 | 0.73 | 0.68 | 0.82 | 0.84 | 0.75 | 0.83 | ||
| 13 | -337.11 | -337.82 | -337.81 | -337.82 | -337.83 | -337.81 | -337.93 | -337.89 | -337.80 | -337.96 | 0.71 | 0.70 | 0.71 | 0.72 | 0.70 | 0.82 | 0.78 | 0.69 | 0.85 | ||
| 14 | -343.53 | -344.26 | -344.23 | -344.26 | -344.29 | -344.25 | -344.39 | -344.37 | -344.23 | -344.41 | 0.73 | 0.70 | 0.73 | 0.76 | 0.72 | 0.86 | 0.84 | 0.70 | 0.88 | ||
| 15 | -344.26 | -344.98 | -344.98 | -344.94 | -344.94 | -344.93 | -345.08 | -345.03 | -344.88 | -345.02 | 0.72 | 0.72 | 0.68 | 0.68 | 0.67 | 0.82 | 0.77 | 0.62 | 0.76 | ||
| 16 | -344.25 | -344.94 | -344.95 | -344.91 | -344.95 | -344.97 | -345.07 | -345.05 | -344.96 | -345.09 | 0.69 | 0.70 | 0.66 | 0.70 | 0.72 | 0.82 | 0.80 | 0.71 | 0.84 | ||
| 17 | -339.25 | -339.97 | -339.92 | -339.91 | -339.92 | -339.90 | -340.04 | -340.01 | -339.88 | -340.03 | 0.72 | 0.67 | 0.66 | 0.67 | 0.65 | 0.79 | 0.76 | 0.63 | 0.78 | ||
| 18 | -345.69 | -346.41 | -346.38 | -346.39 | -346.39 | -346.33 | -346.50 | -346.52 | -346.43 | -346.55 | 0.72 | 0.69 | 0.70 | 0.70 | 0.64 | 0.81 | 0.83 | 0.74 | 0.86 | ||
N = nitrogen atom and O = oxygen atom