Skip to main content

Table 12 Molecular docking scores of the 1,3-thiazine derivatives

From: Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions

S. No. Score rmsd_refine E_conf E_place E_score1 E_refine E_score2
1 − 6.4901 1.3386 − 122.1681 − 48.5505 − 9.4307 − 25.8249 − 6.4901
2 − 6.5735 1.8070 − 120.4932 − 70.4411 − 9.9137 − 33.2956 − 6.5735
3 − 6.3551 1.5179 − 150.6771 − 50.2391 − 10.2081 − 36.4173 − 6.3551
4  − 6.3290 1.6909 − 152.5328 − 77.3417 − 9.7922 − 33.5268 − 33.5268
5 − 5.8457 0.8892 − 149.0868 − 38.0634 − 9.2550 − 21.9753 − 5.8457
6 − 6.5115 1.3100 − 134.0408 − 71.9441 − 10.3233 − 20.1000 − 6.5115
7 − 6.6258 1.5226 − 121.8536 − 73.6325 − 9.7901 − 28.5852 − 6.6258
8 − 6.3074 2.6590 − 141.4917 − 32.7300 − 10.0024 − 31.0956 − 6.3074
9 − 6.5875 1.1095 − 164.7347 − 70.6521 − 9.4724 − 25.4637 − 6.5875
10 − 6.1763 1.9554 − 139.1840 − 50.2221 − 9.3584 − 28.1367 − 6.1763
11 − 6.2310 2.9689 − 154.7956 − 44.6518 − 9.9946 − 36.2267 − 6.2310
12 − 6.3392 1.7148 − 152.7194 − 51.0108 − 10.1836 − 30.4122 − 6.3392
13 − 7.2004 1.3127 − 163.7089 − 83.6582 − 9.7403 − 34.5889 − 7.2004
14 − 6.8369 1.4159 − 149.8267 − 62.5150 − 10.2103 − 31.9916 − 6.8369
15 − 6.8435 1.0493 − 108.2935 − 53.3988 − 10.0980 − 33.9323 − 6.8435
16 − 6.2685 0.9614 − 95.1933 − 64.1636 − 9.9163 − 22.2508 − 6.2685
17 − 6.5204 0.8028 − 94.8014 − 84.4307 − 10.1112 − 29.5498 − 6.5204
18 − 6.5349 1.2536 − 130.5752 − 70.3961 − 10.2722 − 26.5739 − 6.5349
19 − 6.2513 1.2438 − 127.6415 − 63.2090 − 10.4032 − 31.3327 − 6.2513
20 − 5.9769 2.0611 − 111.9184 − 55.1487 − 10.4111 − 24.8607 − 5.9769
21 − 6.5886 1.2004 − 106.8793 − 83.1832 − 12.7530 − 37.4622 − 6.5886
22 − 6.3499 1.0607 − 126.4274 − 66.8849 − 9.6530 − 30.2890 − 6.3499
23 − 6.1877 1.4714 − 132.0677 − 60.9961 − 11.8590 − 26.3517 − 6.1877
24 − 6.0548 1.3597 − 112.9793 − 60.1168 − 9.4625 − 28.6708 − 6.0548
25 − 6.2808 1.4735 − 127.5015 − 66.0587 − 9.6263 − 30.4590 − 6.2808
26 − 6.1317 1.5469 − 131.9421 − 60.5972 − 9.9004 − 25.7525 − 6.1317
27 − 6.2819 2.1607 − 138.3339 − 79.3915 − 11.5250 − 27.2055 − 6.2819
28 − 6.6802 1.2019 − 120.7970 − 65.8939 − 10.1814 − 39.3712 − 6.6802
29 − 6.4982 1.4052 − 73.6767 − 63.0311 − 10.3986 − 28.9355 − 6.4982
Oseltamivir − 9.2388 1.3910 − 152.6088 − 74.5023 − 17.5359 − 65.9785 − 9.2388
  1. Score: the final docking score, rmsd_refine: the root-mean-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