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Table 3 The results of the 58 salicylidene acylhydrazides derivatives with iGemDock v2.1

From: Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment

No Ligand Total energy VDW HBond Elec AverConPair
1 6e7e-44-0.pdb − 87.3827 − 87.3827 0 0 18.4138
2 6e7e-43-0.pdb − 78.9421 − 78.9421 0 0 19.04
3 6e7e-4-2.pdb − 78.3402 − 78.3402 0 0 20.3478
4 6e7e-48-1.pdb − 77.9572 − 77.9572 0 0 19.2308
5 6e7e-38-1.pdb − 76.561 − 76.561 0 0 17.25
6 6e7e-54-0.pdb − 75.6408 − 75.6408 0 0 18.92
7 6e7e-40-1.pdb − 74.12 − 74.12 0 0 19.2609
8 6e7e-29-0.pdb − 73.4891 − 73.4891 0 0 20
9 6e7e-45-1.pdb − 73.338 − 73.338 0 0 18.8889
10 6e7e-45-1.pdb − 73.338 − 73.338 0 0 18.8889
11 6e7e-5-2.pdb − 72.2371 − 72.2371 0 0 19.0455
12 6e7e-14-1.pdb − 71.4777 − 71.4777 0 0 20.3636
13 6e7e-6-1.pdb − 71.3965 − 71.3965 0 0 19.7143
14 6e7e-39-0.pdb − 71.2635 − 71.2635 0 0 17.0769
15 6e7e-46-1.pdb − 71.1864 − 71.1864 0 0 16.4231
16 6e7e-57-1.pdb − 70.8057 − 70.8057 0 0 20.1905
17 6e7e-13-0.pdb − 70.6842 − 70.6842 0 0 19.4348
18 6e7e-1-2.pdb − 70.1351 − 70.1351 0 0 18.2174
19 6e7e-34-0.pdb − 70.0374 − 70.0374 0 0 18
20 6e7e-30-2.pdb − 69.8395 − 69.8395 0 0 20.4091
21 6e7e-12-0.pdb − 69.6612 − 69.6612 0 0 18.7083
22 6e7e-47-0.pdb − 69.4781 − 69.4781 0 0 16.88
23 6e7e-28-1.pdb − 69.0599 − 69.0599 0 0 17.4167
24 6e7e-41-1.pdb − 68.9204 − 68.9204 0 0 20.05
25 6e7e-22-1.pdb − 68.7563 − 68.7563 0 0 19.5238
26 6e7e-16-0.pdb − 67.8887 − 67.8887 0 0 18.5652
27 6e7e-17-1.pdb − 67.8206 − 67.8206 0 0 16.3478
28 6e7e-33-0.pdb − 67.7813 − 67.7813 0 0 17.1739
29 6e7e-23-1.pdb − 66.7408 − 66.7408 0 0 20.4737
30 6e7e-57-0.pdb − 66.5272 − 66.5272 0 0 17.8095
31 6e7e-10-0.pdb − 64.5692 − 64.5692 0 0 20.15
32 6e7e-26-2.pdb − 63.4082 − 63.4082 0 0 18.2609
33 6e7e-35-0.pdb − 61.2651 − 61.2651 0 0 21.6471
34 6e7e-52-2.pdb − 61.1252 − 61.1252 0 0 19.3333
35 6e7e-19-0.pdb − 57.6773 − 57.6773 0 0 21.4706
36 6e7e-8-0.pdb − 57.1784 − 57.1784 0 0 21.3333
37 6e7e-8-0.pdb − 57.1784 − 57.1784 0 0 21.3333
38 6e7e-24-1.pdb − 56.8114 − 56.8114 0 0 23.5625
39 6e7e-37-0.pdb − 38.9493 − 38.9493 0 0 13.2258
40 6e7e-58-0.pdb − 31.2029 − 31.2029 0 0 13.3182
41 6e7e-21-0.pdb − 9.41303 − 9.41303 0 0 12.375
42 6e7e-15-0.pdb − 1.74972 − 1.74972 0 0 10
43 6e7e-50-0.pdb 0.890899 0.890899 0 0 14.0417
44 6e7e-18-0.pdb 11.5326 11.5326 0 0 17.625
45 6e7e-27-0.pdb 18.0226 18.0226 0 0 18.2222
46 6e7e-31-0.pdb 29.5633 29.5633 0 0 12.8846
47 6e7e-2-0.pdb 30.294 30.294 0 0 17.2
48 6e7e-9-0.pdb 56.4153 56.4153 0 0 16.5455
49 6e7e-9-0.pdb 56.4153 56.4153 0 0 16.5455
50 6e7e-51-0.pdb 70.1743 70.1743 0 0 16.1481
51 6e7e-42-0.pdb 91.6956 91.6956 0 0 13.8889
52 6e7e-25-0.pdb 98.3126 98.3126 0 0 15.44
53 6e7e-11-0.pdb 143.872 143.872 0 0 22.2917
54 6e7e-53-0.pdb 144.199 144.199 0 0 21.4583
55 6e7e-36-0.pdb 181.578 181.578 0 0 16.2
56 6e7e-20-0.pdb 195.275 195.275 0 0 36.8696