Network Pharmacology and Molecular Docking to Elucidate the Potential Mechanism of Ligusticum Chuanxiong Against Osteoarthritis

Abstract

Background: Osteoarthritis (OA) is a degenerative disease which serious affects patients. Ligusticum chuanxiong (CX) has been shown to have a certain curative effect on osteoarthritis in traditional Chinese medicine therapy. This study is based on network pharmacology and molecular docking technology to explore the potential mechanism of CX.Methods: Components of CX to treat osteoarthritis were screened in the TCMSP database and targets were predicted by the PharmMapper database, the osteoarthritis targets were collected from the GeneCards database, and intersection genes were found to be the possible targets of CX anti-OA. The STRING database and Cytoscape software were utilized for protein-protein interaction analysis and further screening of core targets. The Metascape database was used for KEGG and GO enrichment analyses. Then, the top 10 pathways were selected to construct “drug-compound-target-pathway-disease” network analysis. Finally, molecular docking was used to analyze the binding affinity of seven compounds with core targets and TNF-α.Results: Seven compounds with 253 non-repetitive targets of CX were screened from the TCMSP database and 60 potential intersection targets of CX anti-OA were found. PPI network analysis showed that the core targets were ALB, AKT1, IGF1, CASP3, MAPK1, ANXA5, and MAPK14, while GO and KEGG pathway enrichment analyses showed that the relevant biological processes involved in the treatment of osteoarthritis by CX might include the MAPK cascade and reactive oxygen species metabolic process. The KEGG pathway analysis result was mainly associated with the MAPK signaling pathway and PI3K-AKT signaling pathway. We further docked seven ingredients with MAPK1 and MAPK14 enriched in the MAPK pathway, and TNF-α as the typical inflammatory cytokine. The results also showed good binding affinity, especially FA, which may be the most important component of CX anti-OA.Conclusion: Our research revealed the potential mechanism of CX in the treatment of OA, and our findings can also pave the way for subsequent basic experimental verification and a new research direction.

Network pharmacology and molecular docking to elucidate the mechanism of pulsatilla decoction in the treatment of colon cancer

“…The results are shown in Figures 9A–C . An index of ≤ −5.0 kcal/mol ( Xiang et al, 2022 ), which represents two molecules with a standard binding capacity, is used. It can be found that quercetin interacts with MAPK1 through three amino acid residues, namely, ASN-45, ARG-22, and ARG-351, with a hydrogen bonding energy of −5.0 kcal/mol; with JUN through three amino acid residues, namely, ARG-270, DA-309, and LYS-273, with a hydrogen bonding energy of −8.9 kcal/mol; and with AKT1 through six amino acid residues, namely, GLY-1227, VAL-1181, GLN-1180, ALA-1178, SER-1177, and LYS-1077, with a hydrogen bonding energy of −9.0 kcal/mol.…”

“…Colon cancer was searched in the GeneCards ( https://www.genecards.org/ ) ( Xiang et al, 2022 ), OMIM ( https://www.omim.org/ ) ( Li et al, 2021 ), PharmGkb ( https://www.pharmgkb.org/ ) ( Zhang et al, 2020 ), and DrugBank ( https://go.drugbank.com/ ) ( Li et al, 2021 ) databases, respectively, restricted the species to human and selected genes; then, the gene contents of the four databases were combined to remove duplicate values, and the results obtained were the relevant targets for colon cancer.…”

“…The overlapping targets of colon cancer and PD were imported to the String database ( https://string-db.org/ ) ( Xu X. et al, 2022 ; Xiang et al, 2022 ), and the species was selected as human to obtain protein interaction relationship. The results were exported in TSV format and imported into Cytoscape software to obtain protein–protein interaction (PPI) diagrams, and the CytoNCA plug-in was used to analyze the topology of this network based on the conditions of Betweenness, Closeness, Degree, Eigenvector, Local Average Connectivity, and Network.…”

“…The results are shown in Figures 9A-C. An index of ≤ −5.0 kcal/mol (Xiang et al, 2022), which represents two molecules with a standard binding capacity, is used. It can be found that quercetin interacts with MAPK1 through three amino acid residues, namely, ASN- Frontiers in Pharmacology frontiersin.org…”

Exploration of the Pharmacological Mechanism of Bufei Nashen Pill in Treating Chronic Obstructive Pulmonary Disease Using Network Pharmacology Integrated Molecular Docking

“…DL is an indicator for determining the similarity or likeness of a compound and its physicochemical properties with conventional drugs. 18 The active ingredients of BFNSP were acquired based on the criterion of OB ≥30% and DL ≥0.18. 19 Moreover, some compounds of scorpion and earthworm, which did not satisfy the criteria of DL values but were reported to possess extensive pharmacological activities, 20 were also enrolled into the potential compounds of BFNSP.…”