From compounds to mechanism: unveiling the therapeutic action of Rudijinniuding on herpes zoster via integrated UPLC-Q/TOF-MS, network pharmacology, and molecular dynamics analyses.

Rudijinniuding (RDJND), a proprietary formulation developed by Guangdong Provincial Hospital of Chinese Medicine, has demonstrated favorable anti-inflammatory and analgesic effects when applied in herpes zoster (HZ). However, its specific bioactive composition and underlying mechanisms remain unclear. The major constituents of RDJND were identified using ultra‑performance liquid chromatography with quadrupole/time‑of‑flight mass spectrometry. Network pharmacology was employed to screen for potential targets against HZ. Furthermore, molecular docking and molecular dynamics simulations were conducted to systematically elucidate the mechanism of action of RDJND against HZ. A total of 35 components were identified in RDJND, primarily alkaloids, phenolic acids, flavonoids, and coumarins. Network pharmacology analysis suggested that the effects of RDJND on HZ might involve the regulation of the phosphoinositide 3‑kinase/protein kinase B and mitogen‑activated protein kinase signaling pathways, as well as biological responses such as oxidative stress and responses to bacteria-derived molecules. Molecular docking and dynamics simulations further confirmed that the relevant complexes exhibited strong binding affinity and stability. This study clarified the bioactive composition of RDJND and its comprehensive pharmacological effects in the treatment of HZ through multi-target and multi-pathway mechanisms. These findings provide a theoretical basis for the clinical application of RDJND in HZ treatment and lay the groundwork for subsequent research and development efforts.