Table 4.
Total binding energy of designed 200 drug molecules against nsp3 of CHIKV.
| CMPD | B.E. | CMPD | B.E. | CMPD | B.E. | CMPD | B.E. | CMPD | B.E. |
|---|---|---|---|---|---|---|---|---|---|
| 178 | -141.759 | 69 | -121.974 | 75 | -116.869 | 198 | -111.738 | 67 | -106.945 |
| 53 | -139.509 | 18 | -121.926 | 17 | -116.8 | 64 | -110.965 | 19 | -106.749 |
| 140 | -139.275 | 154 | -121.748 | 107 | -116.675 | 73 | -110.923 | 42 | -106.569 |
| 173 | -136.842 | 56 | -121.667 | 186 | -116.559 | 96 | -110.899 | 46 | -106.558 |
| 124 | -136.113 | 5 | -120.851 | 168 | -116.496 | 71 | -110.808 | 175 | -106.503 |
| 13 | -132.881 | 98 | -120.575 | 182 | -116.491 | 139 | -110.751 | 137 | -106.088 |
| 74 | -132.417 | 146 | -120.573 | 166 | -116.467 | 60 | -110.695 | 150 | -105.941 |
| 115 | -130.88 | 16 | -120.57 | 23 | -116.346 | 189 | -110.671 | 135 | -105.854 |
| 121 | -130.452 | 106 | -120.285 | 50 | -115.985 | 83 | -110.44 | 90 | -105.762 |
| 160 | -130.423 | 188 | -120.239 | 183 | -115.929 | 190 | -110.419 | 116 | -105.725 |
| 51 | -129.66 | 174 | -120.055 | 57 | -115.838 | 164 | -110.337 | 119 | -105.655 |
| 31 | -129.647 | 152 | -120.049 | 68 | -115.828 | 100 | -110.207 | 26 | -105.541 |
| 193 | -128.963 | 34 | -119.877 | 24 | -115.789 | 58 | -110.206 | 78 | -105.53 |
| 200 | -128.837 | 171 | -119.819 | 114 | -115.518 | 80 | -110.194 | 170 | -105.439 |
| 110 | -128.406 | 142 | -119.745 | 52 | -115.482 | 63 | -110.096 | 117 | -105.259 |
| 87 | -128.37 | 49 | -119.738 | 28 | -115.388 | 89 | -109.86 | 97 | -105.148 |
| 122 | -128.362 | 55 | -119.723 | 129 | -115.193 | 40 | -109.853 | 138 | -105.134 |
| 33 | -127.291 | 185 | -119.601 | 112 | -115.123 | 103 | -109.834 | 15 | -105.008 |
| 194 | -127.244 | 125 | -119.559 | 6 | -114.839 | 82 | -109.633 | 134 | -105.008 |
| 86 | -126.539 | 76 | -119.473 | 44 | -114.762 | 133 | -109.517 | 91 | -104.877 |
| 77 | -126.321 | 149 | -119.406 | 22 | -114.685 | 84 | -109.509 | 163 | -104.771 |
| 157 | -125.865 | 3 | -119.294 | 128 | -114.633 | 197 | -109.287 | 187 | -104.321 |
| 12 | -125.123 | 72 | -118.966 | 36 | -114.542 | 95 | -109.264 | 54 | -103.971 |
| 79 | -124.857 | 127 | -118.45 | 102 | -114.39 | 159 | -108.947 | 177 | -103.82 |
| 27 | -124.363 | 7 | -118.438 | 48 | -114.281 | 37 | -108.851 | 66 | -103.649 |
| 93 | -124.303 | 153 | -118.437 | 47 | -114.222 | 143 | -108.784 | 126 | -103.172 |
| 196 | -124.247 | 123 | -118.359 | 108 | -114.08 | 11 | -108.679 | 176 | -103.107 |
| 132 | -124.175 | 118 | -118.04 | 105 | -113.907 | 136 | -108.554 | 130 | -103.049 |
| 161 | -124.113 | 192 | -118.029 | 30 | -113.873 | 45 | -108.519 | 131 | -102.591 |
| 147 | -123.895 | 85 | -117.944 | 101 | -113.865 | 144 | -108.331 | 165 | -102.427 |
| 1 | -123.74 | 94 | -117.838 | 70 | -113.835 | 162 | -108.123 | 156 | -101.901 |
| 20 | -123.552 | 151 | -117.801 | 39 | -113.824 | 111 | -108.118 | 148 | -101.349 |
| 88 | -123.468 | 155 | -117.374 | 10 | -113.783 | 8 | -107.838 | 169 | -101.233 |
| 43 | -123.235 | 61 | -117.358 | 59 | -113.383 | 99 | -107.805 | 113 | -99.1969 |
| 104 | -122.971 | 184 | -117.277 | 65 | -113.151 | 181 | -107.777 | 167 | -98.8528 |
| 199 | -122.674 | 32 | -117.271 | 14 | -112.663 | 2 | -107.68 | 4 | -98.1906 |
| 21 | -122.624 | 25 | -117.224 | 41 | -112.097 | 145 | -107.638 | 158 | -97.6982 |
| 9 | -122.441 | 38 | -117.079 | 195 | -112.026 | 62 | -107.569 | 81 | -97.2465 |
| 29 | -122.388 | 179 | -117.06 | 191 | -111.949 | 92 | -107.359 | 180 | -95.4309 |
| 172 | -122.357 | 120 | -116.972 | 109 | -111.928 | 141 | -107.056 | 35 | -93.3435 |