Evidence-Based Medicine
Copyright ©The Author(s) 2023. Published by Baishideng Publishing Group Inc. All rights reserved.
World J Clin Cases. Jul 6, 2023; 11(19): 4579-4600
Published online Jul 6, 2023. doi: 10.12998/wjcc.v11.i19.4579
Network pharmacology and molecular docking to explore Polygoni Cuspidati Rhizoma et Radix treatment for acute lung injury
Jia-Lin Zheng, Xiao Wang, Zhe Song, Peng Zhou, Gui-Ju Zhang, Juan-Juan Diao, Cheng-En Han, Guang-Yuan Jia, Xu Zhou, Bao-Qing Zhang
Jia-Lin Zheng, Zhe Song, Department of Respiratory, The First College of Clinical Medicine, Shandong University of Traditional Chinese Medicine, Jinan 250355, Shandong Province, China
Xiao Wang, Peng Zhou, Gui-Ju Zhang, Juan-Juan Diao, Cheng-En Han, Guang-Yuan Jia, Xu Zhou, Bao-Qing Zhang, Department of Respiratory, The Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan 250014, Shandong Province, China
Author contributions: Zhang BQ and Zhou X proposed the concept of this study; Zheng JL and Wang X have contributed to data collection; Song Z, Zheng JL, and Zhou P contributed to formal analysis; Zheng JL and Zhang GJ contributed to the investigation; Zheng JL, Diao JJ, and Han CE have contributed to these methods; Zheng JL, Jia GY, Zhou X, and Zhang BQ supervised the study; Zhang BQ validated this study; Zheng JL and Wang X contributed to the visualization of this study; Zheng JL and Zhou P wrote the first draft of the manuscript; Zheng JL, Wang X, Song Z, Zhou P, Zhang GJ, Diao JJ, Han CE, Jia GY, Zhou X, and Zhang BQ reviewed and edited the manuscript.
Supported by Shandong Province Integrated Traditional Chinese and Western Medicine Professional Disease Prevention and Control Project, No. YXH2019ZXY010.
Institutional review board statement: This study did not involve human experiments.
Informed consent statement: Not applicable.
Conflict-of-interest statement: The authors declare no conflicts of interest.
Data sharing statement: No additional data are available.
STROBE statement: The authors have read the STROBE Statement—checklist of items, and the manuscript was prepared and revised according to the STROBE Statement—checklist of items.
Open-Access: This article is an open-access article that was selected by an in-house editor and fully peer-reviewed by external reviewers. It is distributed in accordance with the Creative Commons Attribution NonCommercial (CC BY-NC 4.0) license, which permits others to distribute, remix, adapt, build upon this work non-commercially, and license their derivative works on different terms, provided the original work is properly cited and the use is non-commercial. See: https://creativecommons.org/Licenses/by-nc/4.0/
Corresponding author: Bao-Qing Zhang, MD, Attending Doctor, Department of Respiratory, The Affiliated Hospital of Shandong University of Traditional Chinese Medicine, No. 42 Wenhua West Road, Jinan 250014, Shandong Province, China. mihuai8556@126.com
Received: May 4, 2023
Peer-review started: May 4, 2023
First decision: May 12, 2023
Revised: May 15, 2023
Accepted: May 25, 2023
Article in press: May 25, 2023
Published online: July 6, 2023
Processing time: 57 Days and 4 Hours
Abstract
BACKGROUND

Polygoni Cuspidati Rhizoma et Radix (PCRR), a well-known traditional Chinese medicine (TCM), inhibits inflammation associated with various human diseases. However, the anti-inflammatory effects of PCRR in acute lung injury (ALI) and the underlying mechanisms of action remain unclear.

AIM

To determine the ingredients related to PCRR for treatment of ALI using multiple databases to obtain potential targets for fishing.

METHODS

Recognized and candidate active compounds for PCRR were obtained from Traditional Chinese Medicine Systems Pharmacology, STITCH, and PubMed databases. Target ALI databases were built using the Therapeutic Target, DrugBank, DisGeNET, Online Mendelian Inheritance in Man, and Genetic Association databases. Network pharmacology includes network construction, target prediction, topological feature analysis, and enrichment analysis. Bioinformatics resources from the Database for Annotation, Visualization and Integrated Discovery were utilized for gene ontology biological process and Kyoto Encyclopedia of Genes and Genomes network pathway enrichment analysis, and molecular docking techniques were adopted to verify the combination of major active ingredients and core targets.

RESULTS

Thirteen bioactive compounds corresponding to the 433 PCRR targets were identified. In addition, 128 genes were closely associated with ALI, 60 of which overlapped with PCRR targets and were considered therapeutically relevant. Functional enrichment analysis suggested that PCRR exerted its pharmacological effects in ALI by modulating multiple pathways, including the cell cycle, cell apoptosis, drug metabolism, inflammation, and immune modulation. Molecular docking results revealed a strong associative relationship between the active ingredient and core target.

CONCLUSION

PCRR alleviates ALI symptoms via molecular mechanisms predicted by network pharmacology. This study proposes a strategy to elucidate the mechanisms of TCM at the network pharmacology level.

Keywords: Traditional Chinese medicine; Acute lung injury; Infections; Database; Network pharmacology; Molecular docking

Core Tip: This study used network pharmacology and molecular docking to explore the treatment of acute lung injury (ALI) using Polygoni Cuspidati Rhizoma et Radix (PCRR), a traditional Chinese medicine (TCM). Functional enrichment analysis suggested that PCRR alleviated ALI symptoms by modulating multiple pathways, including inflammation, immune modulation, and drug metabolism. We identified 13 bioactive compounds and 60 therapeutically relevant genes. Molecular docking further confirmed the strong association between the active ingredients and core targets. This study provides insights into the mechanisms of TCM at the network pharmacology level for the treatment of ALI.