Figure 1.
A schematic diagram of this systems biology-based investigation into the molecular mechanisms of DB tablet for colitis by integrating chemical analysis, ADME prediction and network pharmacology.
Figure 2.
UPLC-ESI-MS/MS of DB in positive ion mode (A) and negative ion mode (B).
Figure 3.
The structures of the 20 potentially absorbed DB constituents and 8 metabolites.
3. 3,5,4′-trihydroxystilbene; 4. 4′-methoxy-3′7-dihydroxyflavan; 5. 7,4′-dihydroxyflavan; 6. 2,4,4′-trihydroxydihydrochalcone; 7. norisoboldine; 10. dracaenin A; 13. 3,4-o-dimethylcedrusin; 14. ethyl 4-hydroxybenzoate; 16. cochinchinenin; 18. (2S)-7-hydroxyflavanone; 19. 4,4′-dihydroxydiphenylmethane; 21. homoisosocotrin-4-ol; 24. loureirin A; 25. 3,4-dihydroxy-allylbenzene; 26. 7-hydroxyflavanone; 27. loureirin B; 28. pterostilbene; 32. dracaenol B; 34. cochinchinenin E; 37. diosgenin; 41. bincatriol. M1 and M2 were metabolites of compound 3; M3, M4, M5, M6, M7, and M8 were metabolites of compounds 4, 5, 25, 27, 28, and 37, respectively.
Figure 4.
The MS/MS spectrum and possible fragmentation pathways of 7,4′-dihydroxyflavan.
Table 1.
MS data of ESI-MS spectra and identification of the Longxuejie enteric-coated tablet.
Table 2.
Prediction of the score, reliability, reaction site and reaction type of excellent oral absorbed constituents of LXJ by the P450 regioselectivity module in ACD/Percepta, respectively.
Figure 5.
DB chemical component-putative target network.
Blue squares refer to the DB compounds and metabolites; yellow spherical nodes refer to the predicted targets.
Figure 6.
Putative DB targets-known colitis therapeutic targets protein-protein interaction (PPI) network.
(A) The network between all targets and other human proteins. (B) The network of hub proteins in network (A). (C) The network of the major putative DB targets and the major known colitis therapeutic targets in network (B). Yellow spherical nodes indicate the putative targets; pink spherical nodes indicate the known therapeutic targets; purple spherical nodes indicate other human proteins that interact with putative targets or known therapeutic targets. Red edges in (C) indicate the PPIs of targets involved in the NOD-like receptor signaling pathway.