A comparable DFT study on reaction of CHCl•- with O3 and S2O.

CONTEXT: In this discussion, we began building two model, S2O + CHCl•- and O3 + CHCl•-, using DFT-BHandHLYP method, to study their reactions mechanisms on singlet PES. For this purpose, we hope to explore the effects of the difference between sulfur and oxygen atoms on the CHCl•- anion. Experimentalists and computer scientists may utilize the collected data to generate a wide range of hypotheses for experimental phenomena and predictions, allowing them to realize their full potential. METHODS: The ion-molecule reaction mechanism of CHCl•- with S2O and O3 was studied using the DFT-BHandHLYP level of theory with the aug-cc-pVDZ basis set. Our theoretical findings show that Path 6 is the favored reaction pathway for CHCl•- + O3 reaction as identified by the O-abstraction reaction pattern. Comparing to the direct H- and Cl-abstraction mechanisms, the reaction (CHCl•- + S2O) prefers the intramolecular SN2 reaction pattern. Moreover, the calculated results demonstrated that the CHCl•- + S2O reaction is thermodynamically more favorable than the CHCl•- + O3 reaction, which is kinetically more advantageous. As a result, if the required reaction condition in the atmospheric process is met, the O3 reaction will happen more effectively. In terms of kinetics and thermodynamics viewpoints, the CHCl•- anion was very effective in eliminating S2O and O3.

Research progress in the relationship between depression and survival outcome in patients with lung cancer / 中南大学学报(医学版)

In recent years, with the high incidence of lung cancer and mortality, the disease-relevant mental health problems such as depression began to attract attention. A growing number of studies have also begun to hypothesize and confirm the relationship between depression and survival or mortality in patients with lung cancer, and have made some progress in basic research, prospective cohort research and intervention research. In basic research, cancer can cause depression due to mediating the production of inflammatory factors, and the genotype of tumor epidermis growth factor receptor (EGFR) can explain the high mortality and risk of depression in patients with lung cancer from a certain point of view. Different studies in prospective cohort studies argue that depression is an important predictor of survival in patients with lung cancer and need to be further studied. In the aspect of intervention research, although some studies have confirmed the potential of antidepressants in anti-tumor oxidative therapy, there is no enough evidence in psychological intervention and drug intervention to prove their effectiveness in improving the survival outcome of lung cancer. In the future, it is necessary to further explore the possible mechanisms for antidepressants and psychological intervention to improve the survival time of the patients.

Isolation and Identification of Secondary Metabolites from Cordyceps cardinalis / 中国药房

OBJECTIVE: To isolate and identify the secondary metabolites of Cordyceps cardinalis for providing reference for the further exploration of the active substance of C. cardinalis and the natural product library of Cordyceps. METHODS: The compounds from C. cardinalis fermentation broth were isolated by silica gel column chromatography, C18 reverse phase silica gel chromatography, Sephadex LH-20 gel column chromatography, TLC and so on. The structures of isolated compound were identified by 1H-NMR, 13C-NMR and MS spectra. RESULTS: Six compounds were isolated from the ethyl acetate extract of C. cardinalis fermentation broth as 5-methyl-1, 3-benzenediol (compound 1), 4-hydroxy-17R-methylincisterol (compound 2), 5α, 8 α-epidioxy-(22E,24R)-ergosta-6,22-dien-3β-ol (compound 3),3β,5α,6β-trihydroxy-(22E,24R)-ergosta-7,22-dien (compound 4), uridine (compound 5), oosporein (compound 6). CONCLUSIONS: Six compounds are isolated from C. cardinalis strain, among which compound 1 and compound 2 are isolated from the genus Cordyceps for the first time.