Background: Bacterial ureases have been the cause of various human and animal pathogenicity
including hepatic encephalopathy, hepatic coma urolithiasis, gastric and peptic ulcers, pyelonephritis,
and urinary catheter encrustation by the production of ammonia. Hence, in view of the side
effects of existing drugs, there is a strong need to discover, more safe, effective and potent compounds
for the treatment of infections caused by urease.
Methods: For this purpose, several natural phenolic compounds have been screened by molecular
modelling techniques, wherein the phenolic compounds were docked to the active site of Jack bean
urease (PDB ID 3LA4) using the Schrodinger docking software.
Results: The lead compounds were identified via in-silico screening technique where docking score,
binding energy, ADME and toxicity data were considered to screen the lead compounds as compared
with the available standard drugs. From the docking study of screened natural phenolic compounds,
five compounds diosmin, morin, chlorogenic acid, capsaicin and resveratrol were selected based upon
their better affinity towards the receptor and were considered for further wet lab studies.
Conclusion: The in-silico results were confirmed by in vitro experiments by use of the Jack bean urease
using Weatherburn method.