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A molecular hybridization approach to design and study the in vitro and in silico properties of N-phenyl-4-oxo-butanamide derivatives

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Title A molecular hybridization approach to design and study the in vitro and in silico properties of N-phenyl-4-oxo-butanamide derivatives
 
Creator Bothsa, Sruthi Sri
Veeravarapu, Hymavathi
Guruvelli, Sangeetha
Singarapalle, Shobha
 
Subject Mycobacterium tuberculosis
2-Transenoyl-acyl carrier protein (ACP)
Reductase (InhA)
N-phenyl-4-oxobutanamide derivatives
MABA assay
Molecular docking
 
Description 847-854
In the present study, a molecular hybridization approach has been used to design and synthesise N-phenyl-4-oxobutanamide
derivatives as potent anti-TB agents. A total of 28 target compounds have been synthesized. Among the tested
compounds, 4c: N-(2,4-difluorophenyl)-4-oxo-4-(4-phenylpiperazin-1-yl) butanamide and 4d: N-(2,4-difluorophenyl)-4-
oxo-4-(4-benzylpiperazin-1-yl) butanamide, have been identified as potent anti-TB agents with an MIC = 1.56 μg/mL
against M. tuberculosis H37Rv. Interestingly, these compounds do not show appreciable antibacterial and no antifungal
activity, clearly indicating their selectivity towards M. tuberculosis. Docking simulation on enzymes involved in mycolic
acid biosynthesis result in the identification of InhA as the putative enzyme target for these compounds. The compounds 4c
and 4d show the highest binding affinity, below –10.0 kcal/mol.
 
Date 2024-09-24T12:31:31Z
2024-09-24T12:31:31Z
2024-09
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64596
https://doi.org/10.56042/ijc.v63i9.8369
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(09) [September 2024]