Table 11.
Molecular docking energies of 5-benzyl-4-thiazolinone derivatives (1–48) and zanamivir with pH1N1 neuraminidase receptor.
| S/N | Score | rmsd_refine | E_conf | E_place | E_score1 | E_refine | E_score2 |
|---|---|---|---|---|---|---|---|
| 1 | -6.9831 | 1.8152 | -73.7490 | -69.6008 | -10.1108 | -39.4165 | -6.9831 |
| 2 | -6.9824 | 5.1927 | -218.3650 | -76.6869 | -14.4964 | -41.1106 | -6.9824 |
| 3 | -6.8311 | 1.3184 | -247.8260 | -86.0685 | -14.6259 | -38.8715 | -6.8311 |
| 4 | -6.7030 | 1.2569 | -242.0660 | -86.1565 | -14.4032 | -37.7068 | -6.7030 |
| 5 | -7.1048 | 1.4906 | -219.2830 | -77.6698 | -14.2432 | -42.7637 | -7.1048 |
| 6 | -6.9620 | 2.1954 | -209.3300 | -81.9871 | -14.8346 | -34.3155 | -6.9620 |
| 7 | -7.2487 | 2.1961 | -213.7020 | -68.4690 | -13.9033 | -41.1331 | -7.2487 |
| 8 | -7.5203 | 0.8862 | -236.4350 | -96.0306 | -14.7716 | -40.9864 | -7.5202 |
| 9 | -7.6306 | 1.8323 | -202.1330 | -62.6307 | -14.0400 | -43.4870 | -7.6306 |
| 10 | -7.8816 | 1.9186 | -283.3290 | -70.9370 | -13.8800 | -47.0044 | -7.8816 |
| 11 | -7.5022 | 1.4998 | -224.3970 | -84.6704 | -14.9998 | -38.2096 | -7.5022 |
| 12 | -7.1972 | 1.7001 | -247.1960 | -82.3165 | -16.3960 | -42.5298 | -7.1972 |
| 13 | -7.3260 | 1.2654 | -240.2570 | -62.7389 | -15.6182 | -45.2596 | -7.3260 |
| 14 | -6.4393 | 3.3371 | -838.6300 | -93.1821 | -20.9030 | -25.2268 | -6.4393 |
| 15 | -6.6507 | 1.3029 | -254.1110 | -71.0366 | -14.7685 | -38.2769 | -6.6507 |
| 16 | -7.0622 | 1.1356 | -209.8560 | -84.3116 | -14.3066 | -43.9421 | -7.0622 |
| 17 | -7.5775 | 1.8048 | -256.3010 | -79.4413 | -16.7853 | -46.0432 | -7.5775 |
| 18 | -7.0222 | 1.4287 | -227.0220 | -56.5362 | -14.4892 | -43.4416 | -7.0222 |
| 19 | -7.5512 | 1.1467 | -189.0950 | -73.7108 | -15.2324 | -41.3378 | -7.5512 |
| 20 | -7.1072 | 1.6515 | -210.3830 | -72.2574 | -16.1456 | -40.3821 | -7.1072 |
| 21 | -7.3026 | 1.7640 | -205.6890 | -50.3991 | -16.1187 | -46.0320 | -7.3026 |
| 22 | -7.8240 | 1.6129 | -192.2170 | -94.2830 | -15.1027 | -47.1838 | -7.8240 |
| 23 | -7.4310 | 1.8469 | -203.3440 | -49.0440 | -17.0886 | -46.2254 | -7.4310 |
| 24 | -7.0948 | 2.0346 | -549.3960 | -42.1918 | -16.4244 | -39.3711 | -7.0948 |
| 25 | -6.8982 | 1.7889 | -257.5520 | -79.3323 | -13.5534 | -35.5172 | -6.8982 |
| 26 | -7.5742 | 1.8526 | -88.8226 | -93.2651 | -11.9930 | -44.3407 | -7.5742 |
| 27 | -6.7739 | 3.7520 | -92.6378 | -69.6697 | -11.1069 | -39.7212 | -6.7739 |
| 28 | -7.5149 | 2.3913 | -66.1309 | -55.8518 | -11.1113 | -44.0013 | -7.5149 |
| 29 | -7.6113 | 1.5941 | -80.2895 | -87.8352 | -11.1546 | -44.9662 | -7.6113 |
| 30 | -7.4709 | 1.5039 | -80.2671 | -96.5625 | -11.2925 | -45.3060 | -7.4709 |
| 31 | -7.9066 | 1.9585 | -79.2294 | -67.6142 | -11.9116 | -45.4157 | -7.9066 |
| 32 | -7.0262 | 1.5950 | -56.6493 | -73.3923 | -10.6632 | -38.7261 | -7.0262 |
| 33 | -6.4774 | 1.3395 | -100.6380 | -65.3704 | -10.9371 | -37.8411 | -6.4773 |
| 34 | -6.7005 | 2.3201 | -96.0212 | -86.1006 | -11.0682 | -40.4141 | -6.7005 |
| 35 | -6.3790 | 2.2068 | -99.7614 | -95.6545 | -10.6303 | -36.2379 | -6.3790 |
| 36 | -6.7085 | 2.4881 | -79.3080 | -83.8075 | -11.1555 | -38.5037 | -6.7085 |
| 37 | -6.6722 | 1.3170 | -86.4799 | -88.0450 | -10.9725 | -40.0835 | -6.6722 |
| 38 | -6.6224 | 1.0649 | -74.7140 | -91.0756 | -10.9740 | -40.2328 | -6.6224 |
| 39 | -6.6070 | 2.2338 | -67.8629 | -71.5647 | -12.5070 | -30.0313 | -6.6070 |
| 40 | -6.5010 | 2.1024 | -70.2952 | -93.2770 | -11.8520 | -37.0667 | -6.5010 |
| 41 | -7.1805 | 1.1736 | -59.6742 | -68.3012 | -11.3095 | -41.5516 | -7.1805 |
| 42 | -7.5998 | 1.2680 | -32.5972 | -98.3048 | -11.6669 | -43.5905 | -7.5998 |
| 43 | -7.6408 | 1.3351 | -62.0518 | -93.3567 | -11.3797 | -44.5894 | -7.6408 |
| 44 | -7.1438 | 1.5098 | -57.2174 | -87.1503 | -10.8695 | -41.1641 | -7.1438 |
| 45 | -8.2964 | 1.4888 | -112.8360 | -100.8420 | -11.9067 | -51.6596 | -8.2964 |
| 46 | -7.2227 | 1.6196 | -72.0725 | -66.8217 | -11.5112 | -41.7903 | -7.2227 |
| 47 | -7.0413 | 1.8996 | -46.7257 | -63.9331 | -11.2684 | -36.3190 | -7.0413 |
| 48 | -7.8066 | 1.7015 | -61.8125 | -90.4101 | -12.4004 | -45.4162 | -7.8065 |
| Zanamivir | -7.4222 | 1.572874 | -354.562 | -91.0359 | -20.3477 | -57.1482 | -7.42222 |
Score: the final docking score, rmsd_refine: the root means square deviation between the pose before and after refinement, E_conf: the energy of the conformer. E_refine: core from the refinement stage, calculated to be the sum of the van der Waals electrostatics and solvation energies, under the Generalized Born solvation model (GB/VI), E_score1: Score from rescoring stages 1, E_place: Score from the placement stage, E_score2: Score from rescoring stages 2.