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

Edache, Emmanuel Israel; Uzairu, Adamu; Shallangwa, Gideon Adamu; Mamza, Paul Andrew

doi:10.1186/s43094-021-00367-4

Future Journal of Pharmaceutical Sciences

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	AverConPair
1	6e7e-44-0.pdb	− 87.3827	− 87.3827	18.4138
2	6e7e-43-0.pdb	− 78.9421	− 78.9421	19.04
3	6e7e-4-2.pdb	− 78.3402	− 78.3402	20.3478
4	6e7e-48-1.pdb	− 77.9572	− 77.9572	19.2308
5	6e7e-38-1.pdb	− 76.561	− 76.561	17.25
6	6e7e-54-0.pdb	− 75.6408	− 75.6408	18.92
7	6e7e-40-1.pdb	− 74.12	− 74.12	19.2609
8	6e7e-29-0.pdb	− 73.4891	− 73.4891	20
9	6e7e-45-1.pdb	− 73.338	− 73.338	18.8889
10	6e7e-45-1.pdb	− 73.338	− 73.338	18.8889
11	6e7e-5-2.pdb	− 72.2371	− 72.2371	19.0455
12	6e7e-14-1.pdb	− 71.4777	− 71.4777	20.3636
13	6e7e-6-1.pdb	− 71.3965	− 71.3965	19.7143
14	6e7e-39-0.pdb	− 71.2635	− 71.2635	17.0769
15	6e7e-46-1.pdb	− 71.1864	− 71.1864	16.4231
16	6e7e-57-1.pdb	− 70.8057	− 70.8057	20.1905
17	6e7e-13-0.pdb	− 70.6842	− 70.6842	19.4348
18	6e7e-1-2.pdb	− 70.1351	− 70.1351	18.2174
19	6e7e-34-0.pdb	− 70.0374	− 70.0374	18
20	6e7e-30-2.pdb	− 69.8395	− 69.8395	20.4091
21	6e7e-12-0.pdb	− 69.6612	− 69.6612	18.7083
22	6e7e-47-0.pdb	− 69.4781	− 69.4781	16.88
23	6e7e-28-1.pdb	− 69.0599	− 69.0599	17.4167
24	6e7e-41-1.pdb	− 68.9204	− 68.9204	20.05
25	6e7e-22-1.pdb	− 68.7563	− 68.7563	19.5238
26	6e7e-16-0.pdb	− 67.8887	− 67.8887	18.5652
27	6e7e-17-1.pdb	− 67.8206	− 67.8206	16.3478
28	6e7e-33-0.pdb	− 67.7813	− 67.7813	17.1739
29	6e7e-23-1.pdb	− 66.7408	− 66.7408	20.4737
30	6e7e-57-0.pdb	− 66.5272	− 66.5272	17.8095
31	6e7e-10-0.pdb	− 64.5692	− 64.5692	20.15
32	6e7e-26-2.pdb	− 63.4082	− 63.4082	18.2609
33	6e7e-35-0.pdb	− 61.2651	− 61.2651	21.6471
34	6e7e-52-2.pdb	− 61.1252	− 61.1252	19.3333
35	6e7e-19-0.pdb	− 57.6773	− 57.6773	21.4706
36	6e7e-8-0.pdb	− 57.1784	− 57.1784	21.3333
37	6e7e-8-0.pdb	− 57.1784	− 57.1784	21.3333
38	6e7e-24-1.pdb	− 56.8114	− 56.8114	23.5625
39	6e7e-37-0.pdb	− 38.9493	− 38.9493	13.2258
40	6e7e-58-0.pdb	− 31.2029	− 31.2029	13.3182
41	6e7e-21-0.pdb	− 9.41303	− 9.41303	12.375
42	6e7e-15-0.pdb	− 1.74972	− 1.74972	10
43	6e7e-50-0.pdb	0.890899	0.890899	14.0417
44	6e7e-18-0.pdb	11.5326	11.5326	17.625
45	6e7e-27-0.pdb	18.0226	18.0226	18.2222
46	6e7e-31-0.pdb	29.5633	29.5633	12.8846
47	6e7e-2-0.pdb	30.294	30.294	17.2
48	6e7e-9-0.pdb	56.4153	56.4153	16.5455
49	6e7e-9-0.pdb	56.4153	56.4153	16.5455
50	6e7e-51-0.pdb	70.1743	70.1743	16.1481
51	6e7e-42-0.pdb	91.6956	91.6956	13.8889
52	6e7e-25-0.pdb	98.3126	98.3126	15.44
53	6e7e-11-0.pdb	143.872	143.872	22.2917
54	6e7e-53-0.pdb	144.199	144.199	21.4583
55	6e7e-36-0.pdb	181.578	181.578	16.2
56	6e7e-20-0.pdb	195.275	195.275	36.8696

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