Chaohui Duan, Yang Li , Xiaorui Dong, Weibin Xu and Yingli Ma *
Aim and Objective: Avicularin has been found to inhibit the proliferation of HepG-2 cells in vitro in the screening of our laboratory. And we intended to explain the molecular mechanism of this effect. Therefore, the combined methods of reverse molecular docking and network pharmacology were used in order to illuminate the molecular mechanisms for Avicularin against cancer.
Materials and Methods:Potential targets associated with anti-tumor effects of Avicularin were screened by reverse molecular docking, then a protein database was established through constructing the drug-protein network from literature mining data, and the protein-protein network was built through an in-depth exploration of the relationships between the proteins, and then the network topology analysis was performed. Additionally, gene function and signaling pathways were analyzed by Go bio-enrichment and KEGG Pathway.
Results: The result showed that Avicularin was closely related to 16 targets associated with cancer, and it may significantly influence the pro-survival signals in MAPK signaling pathway that can activate and regulate a series of cellular activities and participate in the regulation of cell proliferation, differentiation, transformation and apoptosis.
Conclusion: The network pharmacology strategy used herein provided a powerful means for the mechanisms of action for bioactive ingredients.
Avicularin, Molecular mechanism, MAPK signaling pathway, Network pharmacology, Reverse molecular docking.
Heilongjiang University of Chinese Medicine ,Harbin, Heilongjiang University of Chinese Medicine ,Harbin, Dalian University of Technology, Dalian, Dalian University of Technology, Dalian, Heilongjiang University of Chinese Medicine ,Harbin