文献类型：期刊文献

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

作者：Liu, Liming[1];Zhang, Bao[2];Li, Xiaoyang[1];Xing, Xiping[3];Jin, Jihong[1];Tian, Chao[1];Zhang, Yuanfeng[4];Li, Ning[1];Ren, Guoqing[1];Bai, Junyi[1]

第一作者：Liu, Liming

通信作者：Bai, JY[1]

机构：[1]Xian Hosp Tradit Chinese Med, Dept Androl, Xian, Peoples R China;[2]Shaanxi Univ Tradit Chinese Med, Affiliated Hosp 2, Dept Stomatol, Xianyang, Peoples R China;[3]Gansu Univ Chinese Med, Dept Urol & Androl, Affiliated Hosp, Lanzhou, Peoples R China;[4]Shantou Cent Hosp, Dept Urol, Shantou Key Lab Basic & Translat Res Malignant Tum, Shantou, Peoples R China

第一机构：Xian Hosp Tradit Chinese Med, Dept Androl, Xian, Peoples R China

通信机构：[1]corresponding author), 69 Fengcheng 8th Rd, Xian 710021, Shaanxi, Peoples R China.

年份：2026

卷号：105

期号：5

外文期刊名：MEDICINE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001680264900047)】；

基金：This study was supported by the National Natural Science Foundation of China (Grant No. 82560880) and the Natural Science Foundation of Gansu Province (Grant No. 25JRRA969).

语种：英文

外文关键词：erectile dysfunction; insomnia; Jiaotai Pill; network pharmacology; treating different diseases with the same therapy

摘要：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.