Molecular docking studies of N-(benzo[d]thiazol-2-ylcarbamothioyl)-2/4-substituted benzamides as an anti-bacterial inhibitor for E. coli dihydroorotase

In pharmacological studies, it is common that drug molecules fail in the final stages of testing. Human, as well as animal trials, have serious regulatory limitations. An alternate option to test energetically suitable binding conformations of synthesized ligands in a dynamic site cavity of a target...

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Published in:Journal of physics. Conference series 2021-05, Vol.1913 (1), p.12082
Main Authors: Wanjari, P, Bharati, A, Wanjari, M
Format: Article
Language:English
Subjects:
Benzamide
Benzothiazole
Benzoylisothiocyanate
Binding
Biological properties
CADD
Chemical synthesis
E coli
Ligands
Molecular docking
Physics
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Summary:In pharmacological studies, it is common that drug molecules fail in the final stages of testing. Human, as well as animal trials, have serious regulatory limitations. An alternate option to test energetically suitable binding conformations of synthesized ligands in a dynamic site cavity of a target receptor is to accomplish a molecular docking study. After carrying out the synthesis, characterization, and biological evaluation of molecular properties experimentally, to strengthen and investigate the findings further, we have carried out a molecular docking study to conform binding of ligand N-(benzo[d]thiazol-2-ylcarbamothioyl)-2/4-substituted benzamides against the protein E. coli dihydroorotase (PDB ID 2eg7). Among the synthesized compounds 3a, 3b, 3c, and 3e are found to have promising antibacterial activity. Moreover, the compound 3a is identified as a potential lead molecule with the lowest binding affinity value.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1913/1/012082