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Background: The severe visual damage or blindness is usually mainly caused by retinal diseases in all age groups. Traditional Chinese medicine (TCM) prescriptions containing Chrysanthemi Flos are commonly used for brightening eyes and have shown good clinical value for treating retinal diseases. This study aimed to screen a novel TCM prescription against retinal diseases based on patents containing Chrysanthemi Flos and explores its medication rule and mechanism using data mining, network pharmacology, molecular docking and molecular dynamics simulation. Methods: Data mining approach was used to screen a novel TCM prescription against retinal diseases and explore its medication rule. The mechanism of the novel TCM prescription against retinal diseases was revealed by constructing the network of TCMs-core active ingredients-core targets-core pathways using network pharmacology. Molecular docking and molecular dynamics simulation were performed to confirm the binding ability between core active ingredients and core targets. Results: TCM prescriptions with clearing heat and supplementing activities were applied most to treat three types of retinal diseases including glaucoma, diabetic retinopathy and age-related macular degeneration. These TCM prescriptions mainly possessed bitter and cold properties and were associated with the liver and lung meridians. A novel TCM prescription consisting of Chrysanthemi Flos, Cassiae Semen, Lycii Fructus, Angelicae Sinensis Radix and Salviae Miltiorrhizae Radix et Rhizoma was screened for the first time. Eighteen compounds were found to be the core active ingredients, modulating sixteen core targets including STAT3, MAPK3, AKT1, PIK3CA, EGFR and TP53, which may involve fifteen core pathways such as the AGE-RAGE signaling pathway in diabetic complications, MAPK signaling pathway, PI3K-Akt signaling pathway, HIF-1 signaling pathway and EGFR tyrosine kinase inhibitor resistance. Molecular docking and molecular dynamics simulation showed a strong binding affinity between almost all of the core active ingredients and targets. Conclusion: The novel TCM prescription has the potential to treat retinal diseases by inhibiting the inflammatory response, oxidative stress, retinal neovascularization, and apoptosis of retinal ganglion cells and retinal pigment epithelium cells as well as ameliorating retinal structural impairment through core targets and signaling pathways. This is the first study to screen a novel TCM prescription against retinal diseases, and provides reliable evidence and promising directions for new drug development. [ABSTRACT FROM AUTHOR]

Six triangular silver(I) or gold(I) 4-chloro/iodo-3,5-diphenyl pyrazolates, as well as a triangular silver(I) 4-methyl-3,5-diphenyl pyrazolate, have been synthesized and structurally characterized by single-crystal X-ray diffraction. Comparison and inspection of the Ag/Au⋯Cl/I distances, geometries of C-Cl/I bonds with respect to the Ag3 or Au3 triangles, and crystal packing diagrams verify the existence of Ag3⋯Cl/I or Au3⋯I interactions in some of the structures of the trimers, which are strong enough to impart a substantial effect on the spatial arrangement of the trimers in their solid states. Density function theory (DFT) calculations on the trimers give the molecular electrostatic potential (MEP) surfaces and HOMO/LUMOs, which support that the observed M3⋯X structural motifs can be understood on the basis of a weak acid--base interaction having contributions from both ionic δ+⋯δ- attraction and covalent LUMO-HOMO overlap. Calculations also show the existence of the so-called "σ-hole" and the secondary effect to it on the halogen atoms; the structural roles played by them were discussed based on the crystal structures. [ABSTRACT FROM AUTHOR]