N-Aryl-3,4-dihydroisoquinoline Carbothioamide Analogues as Potential Urease Inhibitors

[Image: see text] N-Aryl-3,4-dihydroisoquinoline carbothioamide analogues 1–22 were synthesized by a simple one-step reaction protocol and subjected to in vitro urease inhibition studies for the first time. All compounds 1–22 were found active and showed significant to moderate urease inhibitory potential. Specifically, analogues 1, 2, 4, and 7 were identified to be more potent (IC(50) = 11.2 ± 0.81–20.4 ± 0.22 μM) than the standard thiourea (IC(50) = 21.7 ± 0.34 μM). The structure–activity relationship showed that compounds bearing electron-donating groups showed superior activity. Molecular docking study on the most active derivatives revealed a good protein–ligand interaction profile against the corresponding target with key interactions, including hydrogen bonding, hydrophobic, and π-anion interactions.