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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 7. Calculation of ΔEv, ΔEμ and ΔEint of EI-complexesformed, when HIV-1-PRIs interact with binding site on HIV-1-PR
| S.No. | μD | SD | ND | λ | Val | Ile | |||||||
| μR =-4.71, SR = 0.093, and NR = 48 | μR =-4.88, SR = 0.094 andNR =54 | ||||||||||||
| ΔEv | ΔEμ | ΔEint | ΔEv | ΔEμ | ΔEint | ||||||||
| 1 | -4.97 | 0.11 | 176 | 50.18 | 16.48 | -126 | -110.00 | 1.89 | -133 | -130.98 | |||
| 2 | -5.01 | 0.11 | 194 | 58.56 | 22.82 | -148 | -125.03 | 4.34 | -155 | -150.38 | |||
| 3 | -5.36 | 0.12 | 206 | 64.52 | 88.27 | -152 | -64.00 | 47.89 | -159 | -111.14 | |||
| 4 | -5.01 | 0.10 | 188 | 55.70 | 23.22 | -141 | -117.58 | 4.49 | -148 | -143.03 | |||
| 5 | -4.98 | 0.10 | 182 | 52.90 | 18.14 | -134 | -116.07 | 2.40 | -141 | -138.40 | |||
| 6 | -5.02 | 0.10 | 188 | 55.70 | 24.40 | -141 | -116.62 | 4.99 | -148 | -142.77 | |||
| 7 | -5.06 | 0.11 | 194 | 58.56 | 30.85 | -148 | -116.99 | 8.16 | -155 | -146.55 | |||
| 8 | -5.34 | 0.12 | 206 | 64.52 | 83.65 | -152 | -68.34 | 44.60 | -159 | -114.14 | |||
| 9 | -4.94 | 0.11 | 194 | 58.56 | 12.82 | -147 | -133.88 | 0.85 | -154 | -152.67 | |||
| 10 | -5.33 | 0.12 | 212 | 67.60 | 80.09 | -159 | -79.30 | 41.98 | -166 | -124.29 | |||
| 11 | -4.93 | 0.11 | 210 | 66.56 | 11.73 | -167 | -155.56 | 0.57 | -175 | -173.98 | |||
| 12 | -5.37 | 0.12 | 222 | 72.90 | 89.73 | -171 | -80.94 | 49.34 | -178 | -128.42 | |||
| 13 | -5.03 | 0.10 | 204 | 63.50 | 27.35 | -161 | -133.99 | 6.30 | -169 | -162.22 | |||
| 14 | -5.33 | 0.12 | 216 | 69.70 | 82.16 | -164 | -82.20 | 43.47 | -171 | -127.88 | |||
| 15 | -4.97 | 0.11 | 210 | 66.56 | 16.67 | -168 | -150.84 | 1.98 | -175 | -172.80 | |||
| 16 | -5.12 | 0.11 | 198 | 60.52 | 39.59 | -149 | -109.49 | 13.56 | -156 | -142.34 | |||
| 17 | -5.33 | 0.12 | 210 | 66.56 | 77.49 | -155 | -77.47 | 40.66 | -162 | -121.07 | |||
| 18 | -4.92 | 0.10 | 210 | 66.56 | 11.19 | -168 | -157.06 | 0.43 | -176 | -175.11 | |||
| 19 | -4.90 | 0.10 | 182 | 52.90 | 9.31 | -134 | -124.55 | 0.13 | -140 | -140.30 | |||
| 20 | -4.93 | 0.10 | 188 | 55.70 | 12.30 | -141 | -128.86 | 0.65 | -148 | -147.26 | |||
| 21 | -5.02 | 0.10 | 188 | 55.70 | 24.37 | -142 | -117.21 | 4.91 | -148 | -143.43 | |||
| 22 | -5.17 | 0.11 | 206 | 64.52 | 48.84 | -158 | -109.53 | 19.26 | -165 | -146.11 | |||
| 23 | -4.88 | 0.11 | 192 | 57.60 | 6.66 | -139 | -132.56 | 0.00 | -146 | -145.77 | |||
| 24 | -5.40 | 0.11 | 212 | 67.60 | 108.01 | -163 | -55.19 | 61.37 | -170 | -108.88 | |||
| 25 | -4.84 | 0.11 | 188 | 55.70 | 3.82 | -140 | -135.70 | 0.48 | -146 | -145.71 | |||
| 26 | -4.53 | 0.11 | 188 | 55.70 | 7.80 | -135 | -126.69 | 27.90 | -141 | -113.04 | |||
| 27 | -5.47 | 0.12 | 186 | 54.76 | 126.94 | -130 | -3.33 | 76.63 | -137 | -59.96 | |||
| 28 | -4.97 | 0.10 | 148 | 38.42 | 17.07 | -97 | -80.31 | 2.03 | -103 | -101.03 | |||
| 29 | -4.74 | 0.11 | 182 | 52.90 | 0.15 | -131 | -130.96 | 4.92 | -138 | -132.64 | |||
| 30 | -4.92 | 0.10 | 164 | 44.94 | 11.56 | -114 | -102.20 | 0.50 | -120 | -119.37 | |||
| 31 | -4.93 | 0.12 | 188 | 55.70 | 10.73 | -133 | -122.58 | 0.62 | -140 | -139.09 | |||
| 32 | -5.16 | 0.11 | 186 | 54.76 | 48.70 | -135 | -86.38 | 19.01 | -142 | -122.60 | |||
| 33 | -5.10 | 0.11 | 182 | 52.90 | 36.18 | -131 | -94.88 | 11.47 | -138 | -126.05 | |||
| 34 | -5.19 | 0.12 | 182 | 52.90 | 49.99 | -125 | -75.30 | 21.12 | -131 | -110.36 | |||
| 35 | -4.88 | 0.11 | 206 | 64.52 | 7.06 | -162 | -155.17 | 0.00 | -169 | -169.39 | |||
| 36 | -4.96 | 0.10 | 172 | 48.40 | 15.84 | -123 | -107.00 | 1.61 | -129 | -127.56 | |||
| 37 | -4.89 | 0.10 | 164 | 44.94 | 8.71 | -115 | -106.42 | 0.04 | -121 | -121.26 | |||
| 38 | -4.89 | 0.10 | 182 | 52.90 | 8.42 | -134 | -125.55 | 0.04 | -141 | -140.51 | |||
| 39 | -4.85 | 0.10 | 184 | 53.82 | 4.95 | -137 | -132.48 | 0.25 | -144 | -143.86 | |||
| 40 | -4.90 | 0.10 | 166 | 45.80 | 9.14 | -117 | -108.15 | 0.08 | -124 | -123.43 | |||
| 41 | -4.99 | 0.10 | 186 | 54.76 | 20.33 | -139 | -118.27 | 3.27 | -145 | -142.02 | |||
| 42 | -4.94 | 0.10 | 188 | 55.70 | 13.75 | -142 | -127.77 | 0.99 | -148 | -147.29 | |||
| 43 | -4.87 | 0.10 | 172 | 48.40 | 6.87 | -124 | -117.09 | 0.01 | -130 | -130.34 | |||
| 44 | -4.95 | 0.10 | 182 | 52.90 | 14.29 | -134 | -119.80 | 1.16 | -141 | -139.52 | |||
| 45 | -4.83 | 0.11 | 182 | 52.90 | 3.65 | -132 | -128.50 | 0.53 | -139 | -138.13 | |||
| 46 | -4.82 | 0.11 | 178 | 51.08 | 2.76 | -128 | -124.91 | 0.96 | -134 | -133.11 | |||
| 47 | -4.89 | 0.10 | 182 | 52.90 | 8.79 | -135 | -126.64 | 0.05 | -142 | -142.02 | |||
| 48 | -4.80 | 0.10 | 184 | 53.82 | 2.15 | -136 | -134.25 | 1.50 | -143 | -141.54 | |||
| 49 | -4.90 | 0.10 | 182 | 52.90 | 9.16 | -135 | -125.81 | 0.09 | -142 | -141.51 | |||
| 50 | -4.99 | 0.10 | 178 | 51.08 | 20.31 | -130 | -109.56 | 3.19 | -136 | -133.18 | |||
| 51 | -4.97 | 0.10 | 178 | 51.08 | 17.70 | -130 | -112.00 | 2.23 | -136 | -133.96 | |||
μ: chemical potential, S: softness, N: number of valence electrons, λ: constant, Val: valine, Ile: isoleucine, ΔEv: corresponds to the charge transfer process and ΔEμ: corresponds to a reshuffling of the charge distribution., and ΔEint: interaction energy