Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management.

ABSTRACT: IL1β, a pro-inflammatory cytokine, is a key mediator in the inflammatory processes linked to endodontic disorders. Studies have shown that IL1β production is elevated in symptomatic periapical lesions, highlighting its involvement in inflammation and lesion development. Elevated levels of IL1β correlate with larger lesion sizes and increased inflammation in periapical tissues. Given its role in inflammation, IL1β represents a potential therapeutic target for endodontic diseases, including the use of IL1β inhibitors. The present study used molecular docking and MD simulations to identify small molecule inhibitors of hIL1β. A small library of 329 plant-derived natural compounds was screened against hIL1β, the top five hits were selected based on their binding affinity and score and docked wi

SUBMITTER: Boreak N 

PROVIDER: S-EPMC12694838 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature