New thioxothiazolidinyl-acetamides derivatives as potent urease inhibitors: design, synthesis, in vitro inhibition, and molecular dynamic simulation.

ABSTRACT: To identify potent urease inhibitors, in the current study, a series of thioxothiazolidinyl-acetamides were designed and synthesized. The prepared compounds were characterized by spectroscopic techniques, including FTIR, ¹HNMR, ¹³CNMR, and elemental analysis. In the enzymatic assessments, it was demonstrated that all derivatives had significant urease inhibition with IC₅₀ values in the range of 1.473-9.274 µM in comparison with the positive control hydroxyurea (IC₅₀ = 100.21 ± 2.5 µM) and thiourea (IC₅₀ = 23.62 ± 0.84 µM). Compound 6i (N-benzyl-3-butyl-4-oxo-2-thioxothiazolidine-5-carboxamide) was the most active agent with an IC₅₀ value of 1.473 µM. Additionally, kinetic investigation and in silico assessments of 6i was car

SUBMITTER: Dastyafteh N 

PROVIDER: S-EPMC9807592 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature