OBJECTIVE: The possible core active compounds and potential mechanism of action of Shiyifang Vinum were explored through network pharmacology and in vitro enzyme activity verification experiments. METHODS: We screened the core active components and the action targets of Shiyifang Vinum through the TCMSP database and literature mining and drew a Venn map of the intersection with anti-inflammatory and analgesic-related gene targets. Go and KEGG analyses were enriched with the David database. The compound target pathway network was constructed using Cytoscape 3.6.1. The binding strength of core active compounds and target proteins was verified through molecular docking, and the direct effects of Shiyifang Vinum and four monomer compounds on COX-2 enzyme activity were detected through an in vitro enzyme activity test. RESULTS: 14 active compounds and 11 targets were screened out from Shiyifang Vinum through TCMSP database and literature mining; 252 GO entries were obtained by GO analysis, and 114 signal pathways were screened by KEGG analysis. The results of the molecular docking showed that the core compounds and target proteins had strong binding activity. In vitro validation experiments showed that both the Shiyifang Vinum and the four monomer compounds could inhibit the activity of COX-2. CONCLUSION: This study preliminarily explored the potential active compounds and target proteins of the anti-inflammatory and analgesic effects of Shiyifang Vinum, which could provide a scientific basis for further study on the anti-inflammatory and analgesic mechanism and material basis of this recipe.
OBJECTIVE: The possible core active compounds and potential mechanism of action of Shiyifang Vinum were explored through network pharmacology and in vitro enzyme activity verification experiments. METHODS: We screened the core active components and the action targets of Shiyifang Vinum through the TCMSP database and literature mining and drew a Venn map of the intersection with anti-inflammatory and analgesic-related gene targets. Go and KEGG analyses were enriched with the David database. The compound target pathway network was constructed using Cytoscape 3.6.1. The binding strength of core active compounds and target proteins was verified through molecular docking, and the direct effects of Shiyifang Vinum and four monomer compounds on COX-2 enzyme activity were detected through an in vitro enzyme activity test. RESULTS: 14 active compounds and 11 targets were screened out from Shiyifang Vinum through TCMSP database and literature mining; 252 GO entries were obtained by GO analysis, and 114 signal pathways were screened by KEGG analysis. The results of the molecular docking showed that the core compounds and target proteins had strong binding activity. In vitro validation experiments showed that both the Shiyifang Vinum and the four monomer compounds could inhibit the activity of COX-2. CONCLUSION: This study preliminarily explored the potential active compounds and target proteins of the anti-inflammatory and analgesic effects of Shiyifang Vinum, which could provide a scientific basis for further study on the anti-inflammatory and analgesic mechanism and material basis of this recipe.
Authors: Ji Na Choi; Yun-Hyeok Choi; Jeong-Min Lee; Ill Chan Noh; Jae Won Park; Wahn Soo Choi; Jung Ho Choi Journal: Nat Prod Res Date: 2012-01-31 Impact factor: 2.861
Authors: N V Chandrasekharan; Hu Dai; K Lamar Turepu Roos; Nathan K Evanson; Joshua Tomsik; Terry S Elton; Daniel L Simmons Journal: Proc Natl Acad Sci U S A Date: 2002-09-19 Impact factor: 11.205