Flavonoid analogues as urease inhibitors: Synthesis, biological evaluation, molecular docking studies and in-silico ADME evaluation.

• A series of flavonoid analogues were designed and synthesized. • The aimed compounds for urease inhibitory activities were superior to thiourea. • Compound L2 and L12 show the most potent inhibitory activities. • The action mode and druggability were explored. A series of novel flavonoid analogues were designed and synthesized. The aimed compounds for urease inhibitory activities were clearly superior to the control drug thiourea (more than 10 times). Among these compounds, L2 (IC 50 = 1.343 µM) and L12 (IC 50 = 1.207 µM) exhibited the most excellent urease inhibitory activity in vitro. The molecular dockings of L2, L12 and L22 into urease were performed to explore the binding modes and their structure-activity relationship. Furthermore, these aimed compounds showed good druggable properties. [ABSTRACT FROM AUTHOR]