Research Article

A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach

Table 1

Molecular structures of inhibitory compounds and their derivatives as antitubercular agents.

S/NMolecular structureObserved Activity 
(%)
Observed Activity 
(pA)
Calculated ActivityResidualLeverage

1
(E)-2-(2-(2-methylpropylidene)hydrazinyl)-N-phenylquinoline-4-carboxamide
116.81917.22456-0.405460.186966
2
(E)-N-phenyl-2-(2-propylidenehydrazinyl)quinoline-4-carboxamide
126.84186.7135610.1282390.267393
3
(E)-2-(2-benzylidenehydrazinyl)-N-phenylquinoline-4-carboxamide
116.86016.6647440.1953560.072612
4
(E)-2-(2-(4-methoxybenzylidene)hydrazinyl)-N-phenylquinoline-4-carboxamide
999.49799.73193-0.234030.15548
5
(E)-2-(2-(4-methoxybenzylidene)hydrazinyl)-N-phenylquinoline-4-carboxamide
146.97726.8967780.0804220.328411
6
(E)-N-benzyl-2-(2-(pyridin-3-ylmethylene)hydrazinyl)quinoline-4-carboxamide
237.26086.5104420.7503580.055405
7
(E)-N-benzyl-2-(2-(furan-2-ylmethylene)hydrazinyl)quinoline-4-carboxamide
207.17076.9729820.1977180.407733
8
(E)-N-benzyl-2-(2-(thiophen-2-ylmethylene)hydrazinyl)quinoline-4-carboxamide
307.42337.1525270.2707730.378878
9
(E)-2-(2-(anthracen-9-ylmethylene)hydrazinyl)-N-benzylquinoline-4-carboxamide
207.28386.9856680.2981320.085176
10
(E)-N-benzyl-2-(2-((4-methoxynaphthalen-1-yl)methylene)hydrazinyl)quinoline-4-carboxamide
167.14727.67865-0.531450.343511
11
(E)-N-benzyl-2-(2-(2-methylpropylidene)hydrazinyl)quinoline-4-carboxamide
427.60357.71263-0.109130.084914
12

(E)-N-benzyl-2-(2-propylidenehydrazinyl)quinoline-4-carboxamide
277.29386.4957250.7980750.096543
13
(E)-N-benzyl-2-(2-benzylidenehydrazinyl)quinoline-4-carboxamide
999.60909.62779-0.018790.089973
14
(E)-N-benzyl-2-(2-(4-methoxybenzylidene)hydrazinyl)quinoline-4-carboxamide
217.26307.88645-0.623450.067538
15
(E)-N-(5-phenylpentyl)-2-(2-(pyridin-4-ylmethylene)hydrazinyl)quinoline-4-carboxamide
307.47727.4118260.0653740.101346
16
(E)-N-(5-phenylpentyl)-2-(2-(pyridin-3-ylmethylene)hydrazinyl)quinoline-4-carboxamide
106.89096.7818620.1090380.218861
17
(E)-2-(2-(furan-2-ylmethylene)hydrazinyl)-N-(5-phenylpentyl)quinoline-4-carboxamide
157.08077.17282-0.092120.090942
18
(E)-N-(5-phenylpentyl)-2-(2-(thiophen-2-ylmethylene)hydrazinyl)quinoline-4-carboxamide
217.27477.2241530.0505470.079898
19
(Z)-2-(2-(anthracen-9-ylmethylene)hydrazinyl)-N-(5-phenylpentyl)quinoline-4-carboxamide
237.40917.67409-0.264990.075513
20
(E)-2-(2-((4-methoxynaphthalen-1-yl)methylene)hydrazinyl)-N-(5-phenylpentyl)quinoline-4-carboxamide
407.74127.31870.42250.154686
21
(E)-2-(2-(2-methylpropylidene)hydrazinyl)-N-(5-phenylpentyl)quinoline-4-carboxamide
427.66887.2737580.3950420.0423
22
(E)-2-(2-benzylidenehydrazinyl)-N-(5-phenylpentyl)quinoline-4-carboxamide
216.26886.3256-0.05680.05984
23
(E)-2-(2-(4-methoxybenzylidene)hydrazinyl)-N-(5-phenylpentyl)quinoline-4-carboxamide
407.69707.73765-0.040650.357197
24
(E)-(2-(2-((4-methoxynaphthalen-1-yl)methylene)hydrazinyl)quinolin-4-yl)(morpholino)methanone
76.77415.8165710.9575290.214607
25
(E)-(2-(2-benzylidenehydrazinyl)quinolin-4-yl)(morpholino)methanone
36.25136.0396030.2116970.200793
26
(E)-(2-(2-(4-methoxybenzylidene)hydrazinyl)quinolin-4-yl)(morpholino)methanone
106.84146.8095420.0318580.432707
27
(E)-(4-methylpiperazin-1-yl)(2-(2-(pyridin-4-ylmethylene)hydrazinyl)quinolin-4-yl)methanone
287.36737.3577410.0095590.263698
28
(E)-(2-(2-(furan-2-ylmethylene)hydrazinyl)quinolin-4-yl)(4-methylpiperazin-1-yl)methanone
217.18917.39202-0.202920.255295
29
(E)-(4-methylpiperazin-1-yl)(2-(2-(thiophen-2-ylmethylene)hydrazinyl)quinolin-4-yl)methanone
106.82916.5084410.3206590.06229
30
(E)-(2-(2-(anthracen-9-ylmethylene)hydrazinyl)quinolin-4-yl)(4-methylpiperazin-1-yl)methanone
106.92536.9146770.0106230.81434
31
(E)-(2-(2-((4-methoxynaphthalen-1-yl)methylene)hydrazinyl)quinolin-4-yl)(4-methylpiperazin-1-yl)methanone
187.20227.50052-0.298320.279776
32
(E)-(4-methylpiperazin-1-yl)(2-(2-(2-methylpropylidene)hydrazinyl)quinolin-4-yl)methanone
527.76967.4869080.2826920.409976
33
(E)-(2-(2-benzylidenehydrazinyl)quinolin-4-yl)(4-methylpiperazin-1-yl)methanone
96.77167.25273-0.481130.25708
34
(E)-(2-(2-(4-methoxybenzylidene)hydrazinyl)quinolin-4-yl)(4-methylpiperazin-1-yl)methanone
307.44207.49224-0.050240.055855
35
(E)-N-phenyl-2-(2-(thiophen-2-ylmethylene)hydrazinyl)quinoline-4-carboxamide
267.32097.0251320.2957680.517231
36
(E)-N-phenyl-2-(2-(pyridin-4-ylmethylene)hydrazinyl)quinoline-4-carboxamide
146.98097.16429-0.183390.249575

Note. Superscript “a” represents the test set.