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Table 8 Docking analysis between triazole analogue and the target (DNA gyrase)

From: Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

Ligand Binding affinity (BA), kcal/mol Hydrogen bond Hydrophobic interaction
Amino acid Bond length (Ao) Amino acid
1 − 6.09 ASN74 1.3454 PRO134, VAL78, LA167, ALA233
2 − 6.49 GLN385 1.6445 VAL83, VAL83, LEU76, TRP182
3 − 6.09 LEU103
TRP182
2.3421
3.0328
ALA233, PRO346, ALA167
4 − 5.89 ASN74 2.7656 ALA167, LEU164, VAL83
5 − 7.69 GLN383 2.8102 PHE338, CYS345, VAL83
6 − 5.99 ALA1 23 1.2233 PHE248, VAL228, CYS143, LEU176
7 − 3.99 TRP182, ALA167, VAL78, SER247, CYS145
8 − 7.49 ALA167 2.4332 CYS221, TRP182, ALA212, PRO165
9 − 7.59 GLN385 1.3443 ALA143, TRP182, PHE168
10 − 12.29 THR77
GLN385
2.4554
2.4332
LEU164, VAL78, VAL228, ALA236
11 − 4.09 PHE243, ALA167
12 − 6.19 VAL112 1.3452 ALA203, PHE130, VAL78
13 − 12.69 PHE128, VAL78, PRO232, VAL128, SER237
14 − 6.39 THR87 1.4234 ALA237, TRP123, LEU154, VAL228
15 − 9.439 THR78 1.2433 ALA167, TRP122, LEU184, VAL228, VAL73
16 − 13.69 ASP110
PHE109
ALA111
2.3503
2.1532
2.6856
TYR113, PRO112
17 − 8.69 GLN385
CYS345
2.7332
2.4333
VAL78, ALA233, TRP182, VAL78
18 − 7.69 GLN385 2.5433 PRO285, PHE168, ALA167, VAL83, PRO285, VAL83
19 − 17.79 GLN101
TRP103
SER118
ASP122
ASP122
2.29648
2.28554
2.43913
2.99768
2.22618
TRP103
20 − 14.59 VAL78
ALA233
LEU76
2.1322
2.4876
2.4517
SER237, THR238, PHE168, PRO285, VAL78, ALA167
21 − 8.59 ASN78
ASP232
3.0175
2.2831
LEU207, VAL228, LEU73, VAL78, PRO245
22 − 6.19 THR77 2.4532 PHE168, TRP182, TRP182, PHE168, VAL78, ALA167
23 − 8.09 GLN385
SER237
2.1265
2.2453
PRO285, PHE338, CYS345, VAL78, ALA233
24 − 14.09 TRP182 1.7232 VAL82, PRO285, VAL78, VAL78, ALA167, PRO285
25 − 7.89 ASP282
LYS136
GLN385
2.1238
2.1433
2.2334
LEU103, VAL78, TRP182, ALA167, PRO285
26 − 14.79 GLN105
ALA167
VAL82
2.2339
2.2344
2.5753
LYS173, ALA128, PHE168, TRP182, PHE230, ALA111, PRO112, VAL82, VAL78
27 − 9.19 ASP78
GLN385
3.3648
2.4850
PRO346, ALA167, PHE168, TRP182, CYS345, ALA233
28 − 10.59 VAL77 2.4322 TRP182, ALA167, TRP182, PRO285, VAL27, PRO34
29 − 6.79 ASN74 3.4567 VAL99, PHE280, VAL142
30 − 7.59 GLN385
LEU103
2.17739
2.2281
VAL78, ALA233, LEU161, PHE168, TRP18
31 − 14.29 GLN385
CYS170
2.0343
2.1732
PHE215, LEU207, MET66, VAL78, ALA147, PRO94
32 − 7.79 VAL95 2.6433 LEU217, TYR113, PRO112, VAL78
33 − 6.19 GLN105
ARG72
2.5433
2.1843
ALA137, VAL122, TRP182, PHE220
34 − 4.09 THR77
GLN385
ALA167
GLN385
ALA167
2.1123
2.6234
2.6012
2.1922
2.6302
PHE168, VAL78
35 − 8.19 THR77
ALA167
GLN385
2.1423
2.3432
2.134
GLY232, VAL228, PHE168, TRP182, LYS175, ALA233
36 − 14.59 PHE164
CYS134
GLY232
2.2211
2.211
2.3732
PHE168, TRP182, PRO169, LYS136, VAL78, ALA167
37 − 9.23 ARG165
GLN385
ARG386
1.99395
2.3433
2.4551
ALA167, PHE185, VAL228, CYS134, ASN74
38 − 6.89 THR65 1.43511 CYS170, ALA233, GLN385
39 − 8.29 GLN385 1.322 ARG165, GLN385, CYS234, VAL167, GLN385
40 − 15.69 LEU103, GLY96, PHE205, ARG101, LEU207
Isoniazid − 14.6 SER279
ALA337
2.29943
2.52954, 2.24657
PHE338, CYS345