Molecular Insights into Bromocriptine Binding to GPCRs Within Histamine-Linked Signaling Networks: Network Pharmacology, Pharmacophore Modeling, and Molecular Dynamics Simulation.

ABSTRACT: This study aimed to investigate the molecular binding mechanisms of bromocriptine toward histamine-associated targets, exploring both antagonist-like and other potential interaction modes that may support therapeutic repurposing. Network pharmacology was applied to identify histamine-related pathways and prioritize potential protein targets. CXCR4, GHSR, and OXTR were selected based on combined docking scores and pharmacophore modeling evidence. Molecular dynamics (MD) simulations over 100 ns assessed structural stability, flexibility, compactness, and solvent exposure. Binding site contact analysis and MM/PBSA free binding energy calculations were conducted to characterize binding energetics and interaction persistence. Bromocriptine exhibited stable binding to all three receptors, engagi

SUBMITTER: Dermawan D 

PROVIDER: S-EPMC12428908 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature