A network pharmacology approach to predict potential targets and mechanisms of Gui Zhi-Shao Yao herb pair in treating chronic pain with comorbid anxiety and depression

Background: Traditional Chinese Medicine (TCM) formulations have proven to possess multiple bioactive properties. "Gui Zhi-Shao Yao" herb pair is widely used to treat chronic pain (CP), as well as anxiety and depression. However, its correlative targets and underlying mechanisms have not been completely deciphered. Methods: In this study, the network pharmacology method was used to explore the bioactive components and targets of "Gui Zhi-Shao Yao" herb pair and further elucidate its potential biological mechanisms of action in the treatment of CP with comorbid anxiety disorder (AD) and mental depression (MD). Results: Followed by a series of analyses, we have identified 15 active compounds, hit by 130 potential targets. After taking the intersection among the targets of this herb pair and CP, AD and MD, and sorted by the value of Degree, 9 targets were regarded as the vital ones: Akt1, IL6, TNF, PTGS2, JUN, CASP3, MAPK8, PPARγ and NOS3. GO and KEGG analysis results demonstrate that 11 pathways primarily participate in the pathologic process, such as AGE-RAGE signaling pathway, IL-17 signaling pathway, TNF signaling pathway, and the like. Conclusion: This study preliminarily predicted and verified the pharmacological and molecular mechanism of "Gui Zhi-Shao Yao" herb pair against CP with comorbid AD and MD from a holistic perspective. In vivo and in vitro experiments will be required to deeply investigate the mechanisms.All material is free of use, but I would appreciate being told, and this dataset and the matching paper cited if appropriate. Comments and requests should be addressed to Ke Wang: wangke8430@163.com. The data collection was between October, 2020 to December, 2020, in Shanghai, China. Data and file overview Targets_of_Chinese_Medicine.xls – the collection of the information of the targets of Chinese Medicine (Gui Zhi and Shao Yao). GO_Cellular_Components.xls – The information of GO Cellular Components of the intersection between the targets of chronic pain and those of "Gui Zhi-Shao Yao" herb pair. GO_Molecular_Functions.csv - The information of GO Molecular Functions of the intersection between the targets of chronic pain and those of "Gui Zhi-Shao Yao" herb pair. GO_Biological_Processes.csv - The information of GO Biological Processes of the intersection between the targets of chronic pain and those of "Gui Zhi-Shao Yao" herb pair. KEGG_Pathway.csv - The information of KEGG Pathway of the intersection between the targets of chronic pain and those of "Gui Zhi-Shao Yao" herb pair. targets_of_CP.xlsx – The information of the targets of chronic pain. GO_Cellular_Components-2.xls - The information of GO Cellular Components of the intersection between the targets of anxiety disorder and those of "Gui Zhi-Shao Yao" herb pair. GO_Molecular_Functions.xls - The information of GO Molecular Functions of the intersection between the targets of anxiety disorder and those of "Gui Zhi-Shao Yao" herb pair. GO_Biological_Processes.xls - The information of GO Biological Processes of the intersection between the targets of anxiety disorder and those of "Gui Zhi-Shao Yao" herb pair. KEGG_Pathway.xls - The information of KEGG Pathway of the intersection between the targets of anxiety disorder and those of "Gui Zhi-Shao Yao" herb pair. targets_of_AD.xlsx - The information of the targets of anxiety disorder. GO_Biological_Processes-2.xls - The information of GO Biological Processes of the intersection between the targets of mental depression and those of "Gui Zhi-Shao Yao" herb pair. GO_Cellular_Components-3.xls - The information of GO Cellular Components of the intersection between the targets of mental depression and those of "Gui Zhi-Shao Yao" herb pair. GO_Molecular_Functions-2.xls - The information of GO Molecular Functions of the intersection between the targets of mental depression and those of "Gui Zhi-Shao Yao" herb pair. KEGG_Pathway-2.xls - The information of KEGG Pathway of the intersection between the targets of mental depression and those of "Gui Zhi-Shao Yao" herb pair. targets_of_MD.xlsx - The information of the targets of mental depression. All the data was collected between October, 2020 to December, 2020. Funding provided by: Shanghai Health System Talent Training Program*Crossref Funder Registry ID: Award Number: 2018BR24Funding provided by: Accelerating the Development of Chinese Medicine Three-Year Action Plan of Shanghai*Crossref Funder Registry ID: Award Number: ZY(2018-2020)-CCCX-2004-04Funding provided by: Clinical Key Specialty Construction Foundation of Shanghai*Crossref Funder Registry ID: Award Number: SHSLCZDZK04701Funding provided by: Shanghai Clinical Research Center for Acupuncture and Moxibustion*Crossref Funder Registry ID: Award Number: 20MC1920500Funding provided by: Shanghai Health System Talent Training ProgramCrossref Funder Registry ID: Award Number: 2018BR24Funding provided by: Clinical Key Specialty Construction Foundation of ShanghaiCrossref Funder Registry ID: Award Number: SHSLCZDZK04701Funding provided by: Shanghai Clinical Research Center for Acupuncture and MoxibustionCrossref Funder Registry ID: Award Number: 20MC1920500The chemical compounds of each herb in this herb pair were obtained from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP, https://tcmspw.com/tcmsp.php, Version 2.3) and Traditional Chinese Medicines Integrated Database (TCMID, http://www.megabionet.org/tcmid/) through SwissADME (http://www.swissadme.ch/). The targets of chronic pain, anxiety disorder and mental depression were collected from DisGeNET (https://www.disgenet.org/, Version 7.0) and GeneCards (https://www.genecards.org/, Version 5.0). The Metascape (https://metascape.org/) was applied to conduct the GO and KEGG enrichment analysis (p-value cutoff: 0.01). Network construction was performed by the network visualization software Cytoscape (Version 3.7.2)