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

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.

The Related Mechanisms Predicted through Network-Based Pharmacological Analysis and the Anti-Inflammatory Effects of Fraxinus rhynchophylla Hance Bark on Contact Dermatitis in Mice

“…In silico-determined binding affinities provide indications of the strengths of interactions between molecules. In the present study, AutoDock Vina docking scores were used to assess the binding affinities, according to which a score of <−5 kcal/mol indicates stable binding [ 14 ]. Of the seven target genes, PTGS2 (COX-2; PDB-ID: 5f19; a major inflammatory mediator) showed the highest association with the six active compounds, and thus, we used molecular docking analysis to predict the binding affinities between PTGS2 and these compounds.…”

Mechanisms of Xiaozheng decoction for anti-bladder cancer effects via affecting the GSK3β/β-catenin signaling pathways: a network pharmacology-directed experimental investigation

“…TCM holds unique strengths in utilizing natural products for tumor treatment, and some of these approaches have already found their way into clinical applications, indicating the potential for TCM to serve as a valuable source for the design of novel anti-tumor drugs in the future. Certain TCM formulations have been proven effective in treating bladder cancer, and network pharmacology has played a crucial role in uncovering the specific targets and mechanisms responsible for their therapeutic actions [ 25 , 26 ]. Xiaozheng decoction is a famous TCM prescription for bladder cancer in the clinic, which consists of 7 herbs.…”

Study on the Mechanism of Yadanzi Oil in Treating Lung Cancer Based on Network Pharmacology and Molecular Docking Technology

“…By integrating specific signaling nodes of lung cancer, we will elucidate the principles underlying the occurrence and development of the disease. Furthermore, molecular docking techniques will be utilized to further elucidate the binding modes between small molecules and proteins . The results from the in vitro experiments will provide a clear understanding of the mechanisms of action of the main components.…”

“…Furthermore, molecular docking techniques will be utilized to further elucidate the binding modes between small molecules and proteins. 17 The results from the in vitro experiments will provide a clear understanding of the mechanisms of action of the main components. The research process is illustrated in Figure 1 .…”