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Table 1 Inhibitory compounds as anti-tubercular agents

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

S/N Molecules Experimental activity (pBA) Predicted activity (pBA) Residual Leverage
1a 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(tert-butyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 5.7268 6.0896 − 0.3628 0.1619
2 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 5.5023 5.3625 0.1398 0.2423
3a 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 6.007 6.3186 − 0.3116 0.1304
4a 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 5.0064 5.5561 − 0.5497 0.3033
5a 3-(allylthio)-1H-1,2,4-triazole 5.7317 5.6841 0.0476 0.0303
6 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-(tert-butyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole 5.6376 5.5557 0.0819 0.3826
7 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole 4.7441 5.1002 − 0.3561 0.3538
8 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole 6.1674 5.9575 0.2099 0.0601
9a 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 6.3713 6.9926 − 0.6213 0.3184
10 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-3-methyl-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 7.4134 7.2209 0.1925 0.0598
11 5-(4-nitrophenyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole 5.7441 6.3581 − 0.614 0.0714
12 5-(4-methoxyphenyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole 5.9258 6.0358 − 0.11 0.0424
13 5-(4-chlorophenyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole 7.5281 7.0701 0.458 0.0762
14 1-allyl-3-(tert-butyl)-5-(prop-2-yn-1-ylthio)-1H-1,2,4-triazole 6.3793 6.2871 0.0922 0.1938
15a 1-allyl-5-(tert-butyl)-3-(prop-2-yn-1-ylthio)-1H-1,2,4-triazole 8.0615 7.5772 0.4843 0.0658
16 5-(allylthio)-3-methyl-1H-1,2,4-triazole 7.8807 7.7668 0.1139 0.0504
17 5-(allylthio)-3-(tert-butyl)-1H-1,2,4-triazole 6.4171 6.4769 − 0.0598 0.1296
18 5-(allylthio)-3-(4-nitrophenyl)-1H-1,2,4-triazole 5.9471 6.443 − 0.4959 0.0347
19 3-(allylthio)-5-(4-chlorophenyl)-1H-1,2,4-triazole 8.0899 7.7759 0.314 0.1757
20 3-(allylthio)-5-(4-methoxyphenyl)-1H-1,2,4-triazole 7.6397 7.7175 − 0.0778 0.3321
21 1-allyl-3-(allylthio)-1H-1,2,4-triazole 6.3981 5.9875 0.4106 0.4076
22 1-allyl-3-(allylthio)-5-methyl-1H-1,2,4-triazole 5.8131 6.3817 − 0.5686 0.2386
23 1-allyl-3-(allylthio)-5-(tert-butyl)-1H-1,2,4-triazole 6.2878 6.2104 0.0774 0.2302
24a 1-allyl-3-(allylthio)-5-(4-nitrophenyl)-1H-1,2,4-triazole 8.0615 7.703 0.3585 0.2547
25 1-allyl-3-(allylthio)-5-(4-methoxyphenyl)-1H-1,2,4-triazole 7.366 6.8935 0.4725 0.3849
26 1-allyl-3-(allylthio)-5-(4-chlorophenyl)-1H-1,2,4-triazole 7.659 6.844 0.815 0.232
27a 1-allyl-5-(allylthio)-1H-1,2,4-triazole 7.9432 7.7982 0.145 0.0307
28a 1-allyl-5-(allylthio)-3-methyl-1H-1,2,4-triazole 7.9759 8.6181 − 0.6422 0.4921
29a 1-allyl-5-(allylthio)-3-(tert-butyl)-1H-1,2,4-triazole 5.2717 7.6208 − 2.3491 0.3163
30 1-allyl-5-(allylthio)-3-(4-nitrophenyl)-1H-1,2,4-triazole 6.304 6.0214 0.2826 0.1944
31 1-allyl-5-(allylthio)-3-(4-methoxyphenyl)-1H-1,2,4-triazole 7.3233 7.1344 0.1889 0.4957
32 1-allyl-5-(allylthio)-3-(4-chlorophenyl)-1H-1,2,4-triazole 6.0097 6.995 − 0.9853 0.0482
33a 3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole 5.5994 5.735 − 0.1356 0.095
34a 5-methyl-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole 4.9074 5.7514 − 0.844 0.1017
35 5-(tert-butyl)-3-(prop-2-yn-1-ylsulfonyl)-1H-1,2,4-triazole 6.8568 6.9247 − 0.0679 0.178
36 1-benzyl-4-(((3-methyl-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 7.8456 7.1946 0.651 0.0981
37 4-(((1H-1,2,4-triazol-5-yl)thio)methyl)-1-benzyl-1H-1,2,3-triazole 7.3079 7.9753 − 0.6674 0.0334
38 1-benzyl-4-(((3-(tert-butyl)-1H-1,2,4-triazol-5-yl)thio)methyl)-1H-1,2,3-triazole 7.314 7.7043 − 0.3903 0.7119
39 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole 6.8719 7.1271 − 0.2552 0.2365
40 1-benzyl-4-(((1-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-5-methyl-1H-1,2,4-triazol-3-yl)thio)methyl)-1H-1,2,3-triazole 7.9759 7.7716 0.2043 0.6105
  1. Superscript “a” represents the test set. The calculated activity (pA) is generated using the QSAR model built in this study. The residual values are the difference between the observed activity (pA) and calculated activity (pA). Leverage value for each compound represents the diagonal element of the hat matrix which defines the applicability domain space of the each compound