Molecular insights for virtual screening of potential lead compounds of barley against infection of Helicobacter pylori

H. pylori infections are representing global health challenges due to their higher prevalence and disease-associated complications such as stomach adenocarcinoma, peptic ulcer disease, chronic gastritis, and mucosa-associated lymphoid tissue (MALT) lymphoma. Limited studies are available for molecular inhibitory action between bioactive compound of food and target proteins of H. pylori . In the present preclinical assessments, the ADMET (“Absorption, Distribution, Metabolism, Excretion, and Toxicity”) profiling of orally active compounds (OACs) of barley was conducted. Potential targets were identified using the SwissTargetPrediction tool. Molecular docking was performed using PyRx and AutoDock Vina to study biomolecular interactions, and stability and flexibility of top docked complexes were further validated through iMODS, and CABS-flex servers. The good binding affinity of Quercetin was found to be -9.1 (kcal/mol) against Glucosidase after that “CAGA (-8.2 kcal/mol), Urease (-7.4 kcal/mol), and Alpha Amylase (-7.2 kcal/mol)”. The RMSF graph revealed that the Quercetin was the stable docked complex with all the target proteins. The ADMET profiles predicted the bioavailability and pharmacokinetics of Quercetin compared to other potential OACs. The present study advocated the in-vitro experiments to validate clinical insights of Quercetin against H. pylori as future prospectives.