The potential mechanism of Longsheyangquan Decoction on the treatment of bladder cancer: Systemic network pharmacology and molecular docking

Zhang Cheng; Fangdie Ye; Chenyang Xu; Yingchun Liang; Zheyu Zhang; Xinan Chen; Xiyu Dai; Yuxi Ou; Zezhong Mou; Weijian Li; Yiling Chen; Quan Zhou; Lujia Zou; Shanhua Mao; Haowen Jiang

doi:10.3389/fphar.2022.932039

The potential mechanism of Longsheyangquan Decoction on the treatment of bladder cancer: Systemic network pharmacology and molecular docking

Front Pharmacol. 2022 Jul 14:13:932039. doi: 10.3389/fphar.2022.932039. eCollection 2022.

Authors

Zhang Cheng^{1

2}, Fangdie Ye^{1

2}, Chenyang Xu^{1

2}, Yingchun Liang^{1

2}, Zheyu Zhang^{1

2}, Xinan Chen^{1

2}, Xiyu Dai^{1

2}, Yuxi Ou^{1

2}, Zezhong Mou^{1

2}, Weijian Li^{1

2}, Yiling Chen^{1

2}, Quan Zhou^{1

2}, Lujia Zou^{1

2}, Shanhua Mao^{1

2}, Haowen Jiang^{1

2

3}

Affiliations

¹ Department of Urology, Huashan Hospital, Fudan University, Shanghai, China.
² Fudan Institute of Urology, Huashan Hospital, Fudan University, Shanghai, China.
³ National Clinical Research Center for Aging and Medicine, Huashan Hospital, Fudan University, Shanghai, China.

Abstract

Our goal was to explore the bioactive constituents of Longsheyangquan (LSYQ) Decoction and elucidate its mechanisms on the treatment of bladder cancer (BCa). A total of 38 compounds were selected based on their pharmacokinetic properties in three large traditional Chinese medicine (TCM) databases. 654 putative targets of LSYQ Decoction were predicted using a structure-based, reverse-docking algorithm online, of which 343 overlapped with BCa-related protein-coding genes. The protein-protein interaction (PPI) network was constructed to perform module analysis for further Gene Ontology (GO) annotations and Kyoto Encyclopedia Genes and Genomes (KEGG) pathway enrichment analysis, which identified CDK2, EGFR, MMP9 and PTGS2 as hub targets. The TCM-compound-target network and compound-target-pathway network together revealed that quercetin, diosmetin, enhydrin and luteolin were the main components of LSYQ Decoction. Finally, molecular docking showed the affinity between the key compounds and the hub target proteins to verify the accuracy of drug target prediction in the first place. The present study deciphered the core components and targets of LSYQ Decoction on the treatment of BCa in a comprehensive systemic pharmacological manner.

Keywords: Longsheyangquan Decoction; bladder cancer; molecular docking; network pharmacology; target; traditional Chinese medicine.