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- W3200220119 endingPage "2100200" @default.
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- W3200220119 abstract "The synthesis, in silico molecular docking, and in vitro urease inhibition studies of a novel series of benzothiazole derivatives are reported. The title compounds in the two series, namely, 2-({5-[(benzothiazol-2-ylthio)methyl]-1,3,4-oxadiazol-2-yl}thio)-1-(4-substituted-phenyl)ethan-1-one and 2-(benzothiazol-2-ylthio)-1-(4-substituted-phenyl)ethan-1-one oxime, were synthesized by the reaction of benzo[d]thiazole-2-thiol with different kinds of intermediates in several steps using both conventional and microwave techniques. All compounds were found to have an excellent degree of urease-inhibitory potential ranging between 16.16 ± 0.54 and 105.32 ± 2.10 µM when compared with the standard inhibitor acetohydroxamic acid with IC50 = 320.70 ± 4.24 µM. The structure-activity relationship was established in detail. The binding interactions of the compounds with the enzyme were confirmed through molecular docking. Further, 100 -ns molecular dynamics simulations were performed to investigate the stability and structural perturbations experienced by the most potent compound over the urease active site." @default.
- W3200220119 created "2021-09-27" @default.
- W3200220119 creator A5019854200 @default.
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- W3200220119 creator A5063671994 @default.
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- W3200220119 date "2021-09-21" @default.
- W3200220119 modified "2023-09-26" @default.
- W3200220119 title "Developing a scaffold for urease inhibition based on benzothiazoles: Synthesis, docking analysis, and therapeutic potential" @default.
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- W3200220119 doi "https://doi.org/10.1002/ardp.202100200" @default.
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