Atenolol thiourea hybrid as potent urease inhibitors: Design, biology-oriented drug synthesis, inhibitory activity screening, and molecular docking studies

[Display omitted] •Biology-oriented drug synthesis (BIODS) of new thiourea analogs of drug atenolol.•Structural characterization by various spectroscopic techniques.•Evaluation for their urease inhibitory activity.•Amongst all compounds, compound 22 was the most potent urease inhibitor.•Molecular docking was done to decipher various important mode of interactions. Current research deals with the biology-oriented drug synthesis (BIODS) of twenty-three new thiourea analogs of pharmacologically important drug atenolol which is a well-known medicine to treat hypertension as well as cardiovascular diseases (CVDs). Structural characterization of all compounds was done by various spectroscopic techniques. Compounds 1–23 were subjected for urease inhibitory activity in vitro. Screening results revealed that whole library was found to be active having IC50 ranges from 11.73 ± 0.28 to 212.24 ± 0.42 µM. It is noteworthy that several derivatives including 3 (IC50 = 21.65 ± 0.31 µM), 8 (IC50 = 19.26 ± 0.42 µM), 9 (IC50 = 21.27 ± 0.25 µM), 12 (IC50 = 21.52 ± 0.42 µM), 17 (IC50 = 19.26 ± 0.42 µM), 20 (IC50 = 16.78 ± 0.34 µM), and 22 (IC50 = 11.73 ± 0.28 µM) showed excellent inhibitory potential than parent atenolol (IC50 = 64.36 ± 0.19 µM) and standard thiourea (IC50 = 21.74 ± 1.76 µM). A most probable structure–activity relationship (SAR) was anticipated by observing varying degree of inhibitory potential given by compounds. However, molecular insights regarding the binding mode of atenolol thiourea analogs within the active pocket of urease enzyme was rationalized by molecular docking studies.