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