Network Pharmacology and Molecular Docking Analysis on Molecular Targets and Mechanisms of Buyang Huanwu Decoction in the Treatment of Ischemic Stroke

Qiang Gao; Danfeng Tian; Zhenyun Han; Jingfeng Lin; Ze Chang; Dandan Zhang; Dayong Ma

doi:10.1155/2021/8815447

Network Pharmacology and Molecular Docking Analysis on Molecular Targets and Mechanisms of Buyang Huanwu Decoction in the Treatment of Ischemic Stroke

Evid Based Complement Alternat Med. 2021 Feb 26:2021:8815447. doi: 10.1155/2021/8815447. eCollection 2021.

Authors

Qiang Gao¹, Danfeng Tian¹, Zhenyun Han², Jingfeng Lin¹, Ze Chang¹, Dandan Zhang¹, Dayong Ma³

Affiliations

¹ Beijing University of Chinese Medicine, Beijing 100029, China.
² Shenzhen Hospital of Beijing University of Chinese Medicine (Longgang), Shenzhen 518172, China.
³ Neurology Department of Dongzhimen Hospital, Beijing University of Chinese Medicine, Beijing 100700, China.

Abstract

Methods: The bioactive components and potential targets of BHD were screened by TCMSP, BATMAN-TCM, ETCM, and SymMap databases. Besides, compounds that failed to find the targets from the above databases were predicted through STITCH, SwissTargetPrediction, and SEA. Moreover, six databases were searched to mine targets of IS. The intersection targets were obtained and analyzed by GO and KEGG enrichment. Furthermore, BHD-IS PPI network, compound-target network, and herb-target-pathway network were constructed by Cytoscape 3.6.0. Finally, AutoDock was used for molecular docking verification.

Results: A total of 235 putative targets were obtained from 59 active compounds in BHD. Among them, 62 targets were related to IS. PPI network showed that the top ten key targets were IL6, TNF, VEGFA, AKT1, etc. The enrichment analysis demonstrated candidate BHD targets were more frequently involved in TNF, PI3K-Akt, and NF-kappa B signaling pathway. Network topology analysis showed that Radix Astragali was the main herb in BHD, and the key components were quercetin, beta-sitosterol, kaempferol, stigmasterol, etc. The results of molecular docking showed the active components in BHD had a good binding ability with the key targets.

Conclusions: Our study demonstrated that BHD exerted the effect of treating IS by regulating multitargets and multichannels with multicomponents through the method of network pharmacology and molecular docking.