Network Pharmacology and Molecular Docking Analysis on Mechanisms of Scutellariae Radix in the Treatment of Cerebral Ischemia-reperfusion Injury

Yang Yang; Mengrong Xu; Wenting Yuan; Yue Feng; Yongqiang Hou; Fei Fang; Shiwan Duan; Lu Bai

doi:10.2174/0113862073258863230921180641

Network Pharmacology and Molecular Docking Analysis on Mechanisms of Scutellariae Radix in the Treatment of Cerebral Ischemia-reperfusion Injury

Comb Chem High Throughput Screen. 2023 Oct 19. doi: 10.2174/0113862073258863230921180641. Online ahead of print.

Authors

Yang Yang¹, Mengrong Xu¹, Wenting Yuan², Yue Feng³, Yongqiang Hou¹, Fei Fang⁴, Shiwan Duan¹, Lu Bai¹

Affiliations

¹ Department of Pharmacy, Xi'an No.1 Hospital, The First Affiliated Hospital of Northwest University, China.
² Department of College of Life Sciences, Northwest University, No. 229, North Taibai Road, Beilin District, China.
³ Northwest University College of Life Sciences Xian China.
⁴ Deparment of Central Lab, Xi'an No.1 Hospital, The First Affiliated Hospital of Northwest University, China.

PMID: 37855354
DOI: 10.2174/0113862073258863230921180641

Abstract

Background: Multiple brain disorders are treated by Scutellaria Radix (SR), including cerebral ischemia-reperfusion (CI/R). However, more studies are needed to clarify the molecular mechanism of SR for CI/R.

Methods: The active substances and potential targets of SR and CI/R-related genes were obtained through public databases. Overlapping targets of SR and CI/R were analyzed using proteinprotein interaction (PPI) networks. GO and KEGG enrichment analyses were performed to predict the pathways of SR against CI/R, and the key components and targets were screened for molecular docking. The results of network pharmacology analysis were verified using in vitro experiments.

Results: 15 components and 64 overlapping targets related to SR and CI/R were obtained. The top targets were AKT1, IL-6, CAS3, TNF, and TP53. These targets have been studied by GO and KEGG to be connected to a number of signaling pathways, including MAPK, PI3K-Akt pathway, and apoptosis. Molecular docking and cell experiments helped to further substantiate the network pharmacology results.

Conclusion: The active compound of SR was able to significantly decrease the apoptosis of HT22 cells induced by OGD/R. This finding suggests that SR is a potentially effective treatment for CI/R by modulating the MAPK and PI3K-Akt pathways.

Keywords: MAPK signaling pathway; PI3K/AKT signaling pathway; Scutellariae Radix; apoptosis; baicalin; cerebral ischemia/reperfusion; molecular docking; network pharmacology.