27 September 2020>: Database Analysis
A Network Pharmacological Approach to Investigate the Mechanism of Action of Active Ingredients of and Their Potential Targets in Treatment of Alzheimer’s Disease
Yajuan Li ABCDEF , Qin Yang BF , Yang Yu AG*DOI: 10.12659/MSM.926295
Med Sci Monit 2020; 26:e926295
Table 3 Docking of molecules with major target proteins.
Target | PDB ID | Ligand | Three dimensional coordinates of the active site | Molecule | Affinity (kcal/mol) |
---|---|---|---|---|---|
PTGS2 | 5KIR | NAG | x=23.59; y=2.418; z=34.258 | Quercetin | −9.6 |
MAPK1 | 4QP4 | 36O | x=32.637; y=46.133; z=42.3 | Quercetin | −8 |
TNF | 6OOY | A7M | x=−11.496; y=1.548; z=−18.373 | Luteolin | −10.6 |