Investigation on the effect of alkyl chain linked mono-thioureas as Jack bean urease inhibitors, SAR, pharmacokinetics ADMET parameters and molecular docking studies

Environmentally Friendly Fluoroquinolone Derivatives with Lower Plasma Protein Binding Rate Designed Using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation

“…DS software was used to predict the absorption (A), distribution (D), metabolism (M), excretion (E) and toxicity (T) of TRO and its derivatives [ 33 , 34 , 35 , 36 , 37 ]. The aqueous solubility, human intestinal absorption, blood–brain barrier penetration, cytochrome P450 2D6 inhibition, hepatotoxicity and plasma protein binding rate were measured.…”

Recent trends in chemistry, structure, and various applications of 1-acyl-3-substituted thioureas: a detailed review

“…The newly developed 1-heptanoyl-3arylthioureas 111a–i that can be used as potential inhibitors of urease enzyme were synthesized by our group 89 Scheme 47 . These compounds were obtained in very good yield and characterized through spectroscopy and elemental analysis.…”

Antiurease screening of alkyl chain-linked thiourea derivatives: in vitro biological activities, molecular docking, and dynamic simulations studies

“…1,2 Urease provides an aid for the survival of Helicobacter pylori (H. pylori) in the stomach at low pH, which can stimulate the pathogenesis of many human health conditions, such as pyelonephritis, the development of urolithiasis, hepatic encephalopathy, peptic ulcer, gastritis and gastric cancer. [3][4][5] Rapid diagnostic testing of urease is a precursor to diagnose H. pylori in the stomach because it depends on urease activity for its sustainability in the stomach at low pH. 6,7 Urease from plants and bacteria have a common ancestral gene due to which they have no difference in sequence and have the same active sites, so jack bean urease was used here as a prototype for its study and characterization.…”