What question did this study set out to answer?

This research aims to uncover the mechanisms by which Jiaotai Pill alleviates insomnia and erectile dysfunction using advanced analysis methods.

February 5, 2026Open Access

Exploring the mechanism of Jiaotai Pill in treating insomnia and erectile dysfunction based on network pharmacology, molecular docking, and molecular dynamics simulations

LLLiming LiuShaanxi Provincial Hospital of Traditional Chinese Medicine BZBao ZhangAffiliated Hospital of Shaanxi University of Chinese Medicine XLXiaoyang LiShaanxi Provincial Hospital of Traditional Chinese Medicine

Key Points

This research aims to uncover the mechanisms by which Jiaotai Pill alleviates insomnia and erectile dysfunction using advanced analysis methods.
Integrated strategy combining network pharmacology, molecular docking, and molecular dynamics simulations.
Identification of active components from Jiaotai Pill and related targets for insomnia and ED.
Creation of protein–protein interaction and compound–target networks from overlapping targets.
Topological analysis to screen core targets and active components.
Enrichment analysis and molecular docking to validate interactions.
Identified 21 potential active components of Jiaotai Pill and 123 overlapping disease-related targets.
Core targets include AKT1, INS, IL-6, TNF, and TP53.
Enrichment analysis highlighted TNF, IL-17, and PI3K/Akt signaling pathways.
Molecular docking indicated stable binding affinity of components to targets.
Molecular dynamics simulations showed high structural stability of the quercetin–AKT1 complex.

Abstract

Insomnia and erectile dysfunction (ED) exhibit a closely linked bidirectional association, often forming a vicious cycle. Current treatments focusing on single disorders show limited efficacy for this comorbidity. Jiaotai Pill, a classic traditional Chinese medicine formula, has shown potential in alleviating both conditions, aligning with the principle of “treating different diseases with the same therapy.” However, its mechanisms of action remain unclear. This study employed an integrated strategy combining network pharmacology, molecular docking, and molecular dynamics (MD) simulations to systematically explore Jiaotai Pill multi-component, multi-target, and multi-pathway therapeutic mechanisms against comorbid insomnia and ED. First, the active components of Jiaotai Pill and disease-related targets for insomnia and ED were retrieved from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and relevant disease databases. Subsequently, the overlapping targets between Jiaotai Pill active components and insomnia/ED-related targets were identified. Both protein–protein interaction networks and compound–target networks were constructed based on these overlapping targets. Core targets and active components were further screened via topological analysis of the constructed networks. Gene Ontology functional annotation and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were subsequently performed to explore the biological functions and potential regulatory pathways of the core targets. Finally, molecular docking and MD simulations were carried out to validate and key binding interactions between the screened core active components and their corresponding core targets. A total of 21 potential active components of Jiaotai Pill and 123 overlapping targets between these components and insomnia/ED-related disease targets were successfully identified. AKT1, INS, IL-6, TNF, and TP53 were identified as core targets. Enrichment analysis highlighted TNF, IL-17, and PI3K/Akt signaling pathways. Molecular docking confirmed stable binding affinity, and MD simulations demonstrated high structural stability of the quercetin–AKT1 complex. This study elucidates that Jiaotai Pill may treat comorbid insomnia and ED through multi-component, multi-target, and multi-pathway therapeutic mechanisms.

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