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<p>Insomnia and depression (IS/DP) commonly occur together as complex interactive conditions that significantly increase the severity of symptoms and affect treatment outcomes. Due to the limitations and side effects of traditional pharmacological therapies, integrative therapeutic approaches, such as Traditional Chinese Medicine (TCM), have received increasing attention. Using an integrative computational pharmacology strategy, this study explored the possible molecular mechanisms of Chai Hu Shu Gan-San (CHSGS) in the management of IS/DP. Five bioactive compounds with beneficial pharmacokinetic properties were identified, displaying a total of 80 cross-targets with shared genes involved in neuronal inflammation, neurotransmission, metabolic control, and circadian function. In network and protein-protein interaction (PPI) analyses, several hub genes, such as NFKB1, HIF1A, and CTSD, indicated their focal connection regulations. Enrichment analyses revealed an association between dopamine signaling, glutamatergic neurotransmission, HIF-1 signaling, and the adipocytokine pathway. Molecular docking and molecular dynamics simulation studies revealed stable binding interactions between core protein targets and important CHSGS phytochemicals, suggesting multitarget modulation. While these results have mechanistic interpretations, they should be considered prenatal predictions that should be validated in vitro and in vivo.</p>

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Target identification and mechanism elucidation of Chai Hu Shu Gan-San against the comorbidity of insomnia and depression based on integrative computational pharmacology

  • 期刊论文

  • 发表日期：

    2025年11月20日

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  • Meesala Krishna Murthy

摘要

Insomnia and depression (IS/DP) commonly occur together as complex interactive conditions that significantly increase the severity of symptoms and affect treatment outcomes. Due to the limitations and side effects of traditional pharmacological therapies, integrative therapeutic approaches, such as Traditional Chinese Medicine (TCM), have received increasing attention. Using an integrative computational pharmacology strategy, this study explored the possible molecular mechanisms of Chai Hu Shu Gan-San (CHSGS) in the management of IS/DP. Five bioactive compounds with beneficial pharmacokinetic properties were identified, displaying a total of 80 cross-targets with shared genes involved in neuronal inflammation, neurotransmission, metabolic control, and circadian function. In network and protein-protein interaction (PPI) analyses, several hub genes, such as NFKB1, HIF1A, and CTSD, indicated their focal connection regulations. Enrichment analyses revealed an association between dopamine signaling, glutamatergic neurotransmission, HIF-1 signaling, and the adipocytokine pathway. Molecular docking and molecular dynamics simulation studies revealed stable binding interactions between core protein targets and important CHSGS phytochemicals, suggesting multitarget modulation. While these results have mechanistic interpretations, they should be considered prenatal predictions that should be validated in vitro and in vivo.