[Computational simulation of multi-target research on the material basis of Caulis sinomenii in treating osteoarthritis].

OBJECTIVE

To explore the material basis of Caulis sinomenii (CS) in treating osteoarthritis (OA), and to give a pharmacodynamic illustration for the multi-targeting therapeutics of CS.

METHODS

The computational methods, consisting of molecular docking and biological network were carried out to search the database targeting twelve important OA related enzymes: ASAMTS4, ASAMTS5, MMP-1, MMP-3, MMP-13, MMP-8, MMP-2, COX-2, COX-1, IL-1beta, TNF-alpha, iNOS, and map the ligand-target interaction networks about molecules from CS and DrugBank. After that, an aggregate analysis was performed to analyze the mechanisms of compositions in CS.

RESULTS

Totally 14 had good interaction in all molecules in database with two or more than two of the OA correlated enzymes, and 6 molecules had interaction with four or more enzymes. Moreover, both herb ligand-target interaction network and drug ligand-target interaction network were similar in the interaction profiles and network features, which revealed multi-drugs effects in CS.

CONCLUSIONS

There were a lot of multi-target molecules in CS, providing pharmacodynamic illustrations for the multi-target therapeutics of Chinese medicine. Meanwhile, they supplied certain reference and inspiration for finding out new drugs for OA therapy.