Computational insight into newly anomalous delayed fluorescence emitters based on D-A-A structures.

In variety of skeleton structures of delayed fluorescence molecular materials, the D-A-A type has been widely concerned recently for its improved double efficiency of reverse intersystem crossing process (RISC). Based on the D-A-A structure, eight new D-TRZ-nPO molecules (D = dihydrophenazine (DHPZ), phenothiazine (PTZ), phenoxazine (PXZ) and 9,9-dimethyl-9,10-dihydroacridan (DMAC), TRZ = triphenyltriazine, n = 1 or 2) with potential performance improvement have been deeply investigated by theoretical calculations. Interestingly, these molecules with the closing energy levels of high-lying excited states and charge transfer characters may perform rare high-lying excited state delayed fluorescence. Meanwhile, the changes of RISC and the corresponding effects caused by D-A-A structure from low energy level to high energy level are analyzed in detail. Furthermore, DHPZ-TRZ-2PO with blue emission (452 nm) is expected to be a potential high-lying excited state delayed fluorescence material candidate.

Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine.

Transition metal iron(ii) polypyridyl complexes with quintet ground states were deeply investigated by density functional theory (DFT) and time-dependent density functional theory (TDDFT). Compared with the parent complex [Fe(tpy)2]2+ (tpy = 2,2':6',2''-terpyridine), the ground states of the complexes substituted by halogen atoms changed from singlet states to quintet states with rare high spin excited state lifetimes. The substituted complex [Fe(dbtpy)2]2+ (1) results in a high spin metal-ligand charge transfer lifetime of 17.4 ps, which is 1.4 ps longer than that of [Fe(dctpy)2]2+ (2) with the substitution of chlorine atoms. The reason for this is explored by a combination of electronic structures, absorption spectra, extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) studies and potential energy curves (PECs). The distortion of 1 in the angles and dihedrals of the ligands is slightly larger than that in 2, although the average metal-ligand bond lengths of the latter are larger. The twisted octahedron decreases the interactions between the d orbitals of iron(ii) and the n/π orbitals of the ligands. Compared with 2, the enlarged energy gaps among the different PECs of 1 and the increased energy crossing points caused by the larger distortion result in the increase of its excited state lifetime. The different pairwise orbital interaction contributions between the metal center and the ligands in their singlet states are qualitatively estimated by ETS-NOCV. The results show that the substitution of bromine atoms will decrease the electrostatic attraction between the metal and ligands but not significantly impact the orbital interactions.

An evidence-based update on the pharmacological activities and possible molecular targets of Lycium barbarum polysaccharides.

Lycium barbarum berries, also named wolfberry, Fructus lycii, and Goji berries, have been used in the People's Republic of China and other Asian countries for more than 2,000 years as a traditional medicinal herb and food supplement. L. barbarum polysaccharides (LBPs) are the primary active components of L. barbarum berries and have been reported to possess a wide array of pharmacological activities. Herein, we update our knowledge on the main pharmacological activities and possible molecular targets of LBPs. Several clinical studies in healthy subjects show that consumption of wolfberry juice improves general wellbeing and immune functions. LBPs are reported to have antioxidative and antiaging properties in different models. LBPs show antitumor activities against various types of cancer cells and inhibit tumor growth in nude mice through induction of apoptosis and cell cycle arrest. LBPs may potentiate the efficacy of lymphokine activated killer/interleukin-2 combination therapy in cancer patients. LBPs exhibit significant hypoglycemic effects and insulin-sensitizing activity by increasing glucose metabolism and insulin secretion and promoting pancreatic ß-cell proliferation. They protect retinal ganglion cells in experimental models of glaucoma. LBPs protect the liver from injuries due to exposure to toxic chemicals or other insults. They also show potent immunoenhancing activities in vitro and in vivo. Furthermore, LBPs protect against neuronal injury and loss induced by ß-amyloid peptide, glutamate excitotoxicity, ischemic/reperfusion, and other neurotoxic insults. LBPs ameliorate the symptoms of mice with Alzheimer's disease and enhance neurogenesis in the hippocampus and subventricular zone, improving learning and memory abilities. They reduce irradiation- or chemotherapy-induced organ toxicities. LBPs are beneficial to male reproduction by increasing the quality, quantity, and motility of sperm, improving sexual performance, and protecting the testis against toxic insults. Moreover, LBPs exhibit hypolipidemic, cardioprotective, antiviral, and antiinflammatory activities. There is increasing evidence from preclinical and clinical studies supporting the therapeutic and health-promoting effects of LBPs, but further mechanistic and clinical studies are warranted to establish the dose-response relationships and safety profiles of LBPs.

[Clinical observation on effect of Jieyu Anshen Decoction combined with aripiprazole in treating chronic schizophrenia].

OBJECTIVE: To explore the efficacy and safety of Jieyu Anshen Decoction (JAD) combined with aripiprazole in treating chronic schizophrenia. METHODS: All 100 patients with chronic schizophrenia diagnosed according to CCMD-3 criteria were equally randomly assigned to the study group (treated with JAD combined with aripiprazole) and the control group (treated with aripiprazole alone) for 12 weeks. The efficacy and safety were evaluated by Positive and Negative Syndrome Scale (PANSS) and Treatment Emergent Side Effect Scale (TESS). RESULTS: After 12 weeks of treatment, the clinical efficacy in the study group was significantly higher than that in the control group, the PANSS score in the study group was significantly decreased with a higher speed and range of decreasing, becoming lower than that in the control group at the same period. But the difference between the two groups in scores of TESS at corresponding times showed no significance. CONCLUSION: JAD combined with aripiprazole has definite effect in treating chronic schizophrenia, shows advantages of quickly initiating effect, high safety and with no harm for increasing adverse reactions, so it is better than using aripiprazole alone.