Investigating the Multitarget Mechanism of Traditional Chinese Medicine Prescription for Cancer‐Related Pain by Using Network Pharmacology and Molecular Docking Approach

Abstract

Gu-tong formula (GTF) has achieved good curative effects in the treatment of cancer-related pain. However, its potential mechanisms have not been explored. We used network pharmacology and molecular docking to investigate the molecular mechanism and the effective compounds of the prescription. Through the analysis and research in this paper, we obtained 74 effective compounds and 125 drug-disease intersection targets to construct a network, indicating that quercetin, kaempferol, and β-sitosterol were possibly the most important compounds in GTF. The key targets of GTF for cancer-related pain were Jun proto-oncogene (JUN), mitogen-activated protein kinase 1 (MAPK1), and RELA proto-oncogene (RELA). 2204 GO entries and 148 pathways were obtained by GO and KEGG enrichment, respectively, which proved that chemokine, MAPK, and transient receptor potential (TRP) channels can be regulated by GTF. The results of molecular docking showed that stigmasterol had strong binding activity with arginine vasopressin receptor 2 (AVPR2) and C-X3-C motif chemokine ligand 1 (CX3CL1) and cholesterol was more stable with p38 MAPK, prostaglandin-endoperoxide synthase 2 (PTGS2), and transient receptor potential vanilloid-1 (TRPV1). In conclusion, the therapeutic effect of GTF on cancer-related pain is based on the comprehensive pharmacological effect of multicomponent, multitarget, and multichannel pathways. This study provides a theoretical basis for further experimental research in the future.

Investigating the Mechanism of Guizhi Fuling Formula in the Treatment of Primary Dysmenorrhea based on Network Pharmacology and Molecular Docking

“…According to a series of analysis above, we gained six signi cant compounds, keampferol concentrated in Baishao(Peony) ,quercetin and isorhamnetin were enriched in Danpi(Moutan Cortex),cerevisterol and 3,5-Dihydroxyergosta-7,22-dien-80-one were found in Fuling(Poria), glycosmisic acid existed in Guizhi(Cinnamomi Ramulus). Keampferol and quercetin always appeared at the same time due to the familiar effectiveness in antiin ammatory, antioxidation and proapoptosis [36][37][38][39].In a network study of TCM treating cancer-related pain [40], quercetin and kaempferol also worked as very important compounds, which could regulate the phosphoinositide 3-kinase (PI3K)/protein kinase B (AKT)pathways to achieve the purpose of antitumor and alleviating pain.It might provide evidences for the effect of quercetin and kaempferol ameliorating the pain of menstruation. Cerevisterol and 3,5-Dihydroxyergosta-7,22-dien-80-one were usually isolated and identi ed from the mycelia, which could treat in ammatory diseases by targeting an MAPK, NF-κB, AP-1, and Nrf2-mediated HO-1 signaling cascade [41].…”

Exploring the Pharmacological Mechanism of Duhuo Jisheng Decoction in Treating Osteoporosis Based on Network Pharmacology

“…Molecular dockings were achieved via AutoDock Vina [ 37 ]. The lower Vina scores, one of the results of molecular docking, represent a more stable binding affinity of protein and ligand [ 38 ]. Eventually, the complexes of protein and compound were visualized by Pymol software.…”

Deciphering Pharmacological Mechanism of Buyang Huanwu Decoction for Spinal Cord Injury by Network Pharmacology Approach

“…The raw files of key active compounds (MOL2 format) can be downloaded from PubChem database ( https://pubchem.ncbi.nlm.nih.gov/ ), and the raw files of the top 10 core genes (PDB format) can be downloaded from the RCSB protein data ( http://www.rcsb.org/ ), and after corresponding processing by AutoDock Tool [ 25 ], they are finally converted to PDBQT format for molecular docking in Pymol software (https://pymol.org/2/; version 2.4.1) [ 26 ]. The molecular docking score reflects the binding affinity, with smaller values representing higher affinity for the binding of small molecule ligands and large molecule receptors [ 27 ].…”

“…rcsb.org/), and after corresponding processing by AutoDock Tool [25], they are finally converted to PDBQT format for molecular docking in Pymol software (https://pymol.org/2/; version 2.4.1) [26]. e molecular docking score reflects the binding affinity, with smaller values representing higher affinity for the binding of small molecule ligands and large molecule receptors [27].…”