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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 2. Evaluation of energy of protonation of second setinhibitors
| S. N. | Total energy of neutral compd. | Total energy at respective acceptor sites of protonated derivatives | Energy of protonation at respective acceptor sites | ||||||||||||||
| O2 | O23 | O31 | O32 | O33 | N4 | N10 | O2 | O23 | O31 | O32 | O33 | N4 | N10 | ||||
| 19 | -291.93 | -292.19 | -292.71 | -292.56 | -292.77 | -292.66 | -292.60 | -292.64 | 0.26 | 0.78 | 0.63 | 0.84 | 0.73 | 0.67 | 0.71 | ||
| 20 | -299.07 | -299.33 | -299.86 | -299.74 | -299.90 | -299.80 | -299.74 | -299.78 | 0.26 | 0.79 | 0.67 | 0.83 | 0.73 | 0.67 | 0.71 | ||
| 21 | -311.24 | -311.53 | -312.06 | -311.96 | -312.06 | -311.99 | -311.93 | -311.93 | 0.29 | 0.82 | 0.72 | 0.82 | 0.75 | 0.69 | 0.69 | ||
| 22 | -346.83 | -347.15 | -347.61 | -347.46 | -347.67 | -347.56 | -347.49 | -347.54 | 0.32 | 0.78 | 0.63 | 0.84 | 0.73 | 0.66 | 0.71 | ||
| 23 | -304.44 | -304.77 | -305.21 | -305.07 | -305.27 | -305.17 | -305.10 | -305.15 | 0.33 | 0.77 | 0.63 | 0.83 | 0.73 | 0.66 | 0.71 | ||
| 24 | -371.49 | -371.76 | -372.30 | -372.20 | -372.31 | -372.27 | -372.20 | -372.22 | 0.27 | 0.81 | 0.71 | 0.82 | 0.78 | 0.71 | 0.73 | ||
| 25 | -299.12 | -299.38 | -299.90 | -299.76 | -299.96 | -299.85 | -299.78 | -299.83 | 0.26 | 0.78 | 0.64 | 0.84 | 0.73 | 0.66 | 0.71 | ||
| 26 | -301.38 | -301.64 | -302.17 | -302.02 | -302.22 | -302.11 | -302.05 | -302.10 | 0.26 | 0.79 | 0.64 | 0.84 | 0.73 | 0.67 | 0.72 | ||
| 27 | -323.73 | -324.03 | -324.51 | -324.36 | -324.56 | -324.47 | -324.40 | -324.45 | 0.30 | 0.78 | 0.63 | 0.83 | 0.74 | 0.67 | 0.72 | ||
| 28 | -248.57 | -248.84 | -249.38 | -248.58 | -249.40 | -249.32 | -249.25 | -249.30 | 0.27 | 0.81 | 0.01 | 0.83 | 0.75 | 0.68 | 0.73 | ||
| 29 | -304.16 | -304.47 | -304.95 | -304.79 | -304.99 | -304.89 | -304.82 | -304.87 | 0.31 | 0.79 | 0.63 | 0.83 | 0.73 | 0.66 | 0.71 | ||
| 30 | -268.22 | -268.49 | -269.02 | -268.86 | -269.05 | -268.96 | -268.89 | -268.94 | 0.27 | 0.80 | 0.64 | 0.83 | 0.74 | 0.67 | 0.72 | ||
| 31 | -300.75 | -301.06 | -301.52 | -301.37 | -301.58 | -301.47 | -301.41 | -301.45 | 0.31 | 0.77 | 0.62 | 0.83 | 0.72 | 0.66 | 0.70 | ||
| 32 | -309.37 | -309.68 | -310.24 | -310.06 | -310.20 | -310.12 | -310.06 | -310.10 | 0.31 | 0.87 | 0.69 | 0.83 | 0.75 | 0.69 | 0.73 | ||
| 33 | -294.09 | -294.34 | -294.86 | -294.75 | -294.88 | -294.78 | -294.76 | -294.73 | 0.25 | 0.77 | 0.66 | 0.79 | 0.69 | 0.67 | 0.64 | ||
| 34 | -301.09 | -301.35 | -301.88 | -301.74 | -301.93 | -301.84 | -301.78 | -301.82 | 0.26 | 0.79 | 0.65 | 0.84 | 0.75 | 0.69 | 0.73 | ||
| 35 | -320.61 | -320.87 | -321.39 | -321.24 | -321.44 | -321.35 | -321.27 | -321.33 | 0.26 | 0.78 | 0.63 | 0.83 | 0.74 | 0.66 | 0.72 | ||
N = nitrogen atom and O = oxygen atom