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已发表论文
大定汤治疗神经炎症型精神分裂症的潜在靶点及生物活性成分：一项初步探索性整合研究
Authors Guo L, Zhang B, Liu M, Qin Y, Lu H, Wang Z, Yuan Y, Zheng Q, Zhao G, Qiao Y, Ma R, Lu B, Li Y
Received 2 June 2025
Accepted for publication 9 October 2025
Published 22 October 2025 Volume 2025:18 Pages 14589—14608
DOI https://doi.org/10.2147/JIR.S544162
Checked for plagiarism Yes
Review by Single anonymous peer review
Peer reviewer comments 2
Editor who approved publication: Professor Ning Quan
Lina Guo,1,* Bilin Zhang,1,* Meiying Liu,1,* Yuxi Qin,1 Hongxiao Lu,1 Ze Wang,1 Yiting Yuan,1 Qian Zheng,1 Guang Zhao,1 Yanan Qiao,3 Ruodi Ma,4 Bocheng Lu,2 Yunlan Li1
1School of Pharmaceutical Science, Shanxi Medical University, Taiyuan, 030001, People’s Republic of China; 2Traditional Chinese Medicine Innovation team of Shanxi Traditional Chinese Medicine Administration, Shanxi Hospital of Traditional Chinese Medicine, Taiyuan, 030001, People’s Republic of China; 3Department of Pharmacy, Second hospital of Shanxi Medical University, Taiyuan, 030001, People’s Republic of China; 4School of Basic Medical Sciences, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430030, People’s Republic of China
*These authors contributed equally to this work
Correspondence: Yunlan Li, School of Pharmaceutical Science, Shanxi Medical University, 56 Xinjian South Road, Taiyuan, 03000, People’s Republic of China, Email liyunlan@sxmu.edu.cn Bocheng Lu, Shanxi Hospital of Traditional Chinese Medicine, Taiyuan, 030001, People’s Republic of China, Email lubocheng0523@163.com
Purpose: Schizophrenia (SZ) is a serious disorder often linked to schizophrenia-related neuroinflammation (SZNI). While second-generation antipsychotics (SGAs) are available, their metabolic side effects highlight the need for alternative therapies. The traditional Chinese medicine compound Daying Decoction (DYD) has shown good clinical efficacy in the treatment of SZNI, but its molecular mechanisms and pharmacological targets are not well understood. There are also no studies that have yet reported their interaction with SZNI.
Methods: To find out how DYD might help with SZNI, we used bioinformatics tools to analyze things like gene activity, immune cell presence, and key gene patterns. We also did lab tests—including molecular docking, molecular dynamics simulation, and experiments in cell cultures—to check how the main active parts of DYD affect important genes.
Results: We identified, through bioinformatics analysis, that the transcription factor c-JUN may act as a key regulator in SZNI, and that rhein may serve as a core component. Molecular dynamics simulations and CETSA further confirmed the substantial structural stability of the c-JUN-Rhein complex. Finally, in vitro analyses indicated that rhein effectively reduced ROS levels and modulated neuroinflammatory biomarkers by inhibiting JNK/c-JUN phosphorylation and inflammatory factors.
Conclusion: We conducted the first comprehensive study of DYD against SZNI, identifying that c-JUN might represent a candidate that could be explored as a potential therapeutic target and that rhein may contribute as a core active component. This serves as a starting point that can guide future in vivo studies and the development of potential small-molecule therapies for SZNI.
Keywords: schizophrenia-related neuroinflammation, Traditional Chinese Medicine, bioinformatics, machine learning, molecular docking, molecular dynamics simulation
1School of Pharmaceutical Science, Shanxi Medical University, Taiyuan, 030001, People’s Republic of China; 2Traditional Chinese Medicine Innovation team of Shanxi Traditional Chinese Medicine Administration, Shanxi Hospital of Traditional Chinese Medicine, Taiyuan, 030001, People’s Republic of China; 3Department of Pharmacy, Second hospital of Shanxi Medical University, Taiyuan, 030001, People’s Republic of China; 4School of Basic Medical Sciences, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, 430030, People’s Republic of China
*These authors contributed equally to this work
Correspondence: Yunlan Li, School of Pharmaceutical Science, Shanxi Medical University, 56 Xinjian South Road, Taiyuan, 03000, People’s Republic of China, Email liyunlan@sxmu.edu.cn Bocheng Lu, Shanxi Hospital of Traditional Chinese Medicine, Taiyuan, 030001, People’s Republic of China, Email lubocheng0523@163.com
Purpose: Schizophrenia (SZ) is a serious disorder often linked to schizophrenia-related neuroinflammation (SZNI). While second-generation antipsychotics (SGAs) are available, their metabolic side effects highlight the need for alternative therapies. The traditional Chinese medicine compound Daying Decoction (DYD) has shown good clinical efficacy in the treatment of SZNI, but its molecular mechanisms and pharmacological targets are not well understood. There are also no studies that have yet reported their interaction with SZNI.
Methods: To find out how DYD might help with SZNI, we used bioinformatics tools to analyze things like gene activity, immune cell presence, and key gene patterns. We also did lab tests—including molecular docking, molecular dynamics simulation, and experiments in cell cultures—to check how the main active parts of DYD affect important genes.
Results: We identified, through bioinformatics analysis, that the transcription factor c-JUN may act as a key regulator in SZNI, and that rhein may serve as a core component. Molecular dynamics simulations and CETSA further confirmed the substantial structural stability of the c-JUN-Rhein complex. Finally, in vitro analyses indicated that rhein effectively reduced ROS levels and modulated neuroinflammatory biomarkers by inhibiting JNK/c-JUN phosphorylation and inflammatory factors.
Conclusion: We conducted the first comprehensive study of DYD against SZNI, identifying that c-JUN might represent a candidate that could be explored as a potential therapeutic target and that rhein may contribute as a core active component. This serves as a starting point that can guide future in vivo studies and the development of potential small-molecule therapies for SZNI.
Keywords: schizophrenia-related neuroinflammation, Traditional Chinese Medicine, bioinformatics, machine learning, molecular docking, molecular dynamics simulation