Synthesis, in vitro urease inhibitory potential and molecular docking study of Benzimidazole analogues

• Published in: Bioorganic Chemistry
• Main Author: Zaman K.; Rahim F.; Taha M.; Ullah H.; Wadood A.; Nawaz M.; Khan F.; Wahab Z.; Shah S.A.A.; Rehman A.U.; Kawde A.-N.; Gollapalli M.
• Format: Article
• Language: English
• Published: Academic Press Inc. 2019
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85066797773&doi=10.1016%2fj.bioorg.2019.103024&partnerID=40&md5=655924d8df5706d2f2fccaffa20cec5b

Despite of many diverse biological activities exhibited by benzimidazole scaffold, it is rarely explored for the urease inhibitory potential. For that purpose, benzimidazole analogues 1–19 were synthesized and screened for in vitro urease inhibitory potential. Structures of all synthetic analogues were deduced by different spectroscopic techniques. All analogues revealed inhibition potential with IC50 values of 0.90 ± 0.01 to 35.20 ± 1.10 μM, when compared with the standard thiourea (IC50 = 21.40 ± 0.21 μM). Limited SAR suggested that the variations in the inhibitory potentials of the analogues are the result of different substitutions on phenyl ring. In order to rationalize the binding interactions of most active compounds with the active site of urease enzyme, molecular docking study was conducted. © 2019 Elsevier Inc.