Reverse charge transfer and decomposition in Ca-Te compounds under high pressure.

Pressure alters the nature of chemical bonds and triggers novel reactions. Here, we employed first-principles calculations combined with the CALYPSO structural search technique to reveal the charge transfer reversal between Ca and Te under high pressure in the calcium-tellurium compound (CaxTe1-x, x = 1/4, 1/3, 1/2, 2/3). We predict several new phases with conventional and unconventional compounds and found an unfamiliar phenomenon: the Ca-Te compounds will reverse charge transfer between Ca and Te atoms and decompose into elemental solids under pressure. The Bader charge analyses indicate that the Ca2+ ion gains electrons and becomes an anion under high pressure. This leads to a weakened electrostatic interaction between Ca and Te and ultimately results in decomposition. The calculated band occupation number suggests that the occupation of Ca 3d orbitals under high pressure corresponds to this atypical phenomenon. Our results demonstrated the reverse charge transfer between Ca and Te and, in addition, clarified the mechanism of CaxTe1-x decomposition into solid Ca and Te elements under high pressure, providing important insights into the evolution of the properties of alkaline-earth chalcogenide compounds under high pressure.

Oxygen and pH responsive theragnostic liposomes for early-stage diagnosis and photothermal therapy of solid tumours.

The development of cancer treatment is of great importance, especially in the early stage. In this work, we synthesized a pH-sensitive amphiphilic ruthenium complex containing two alkyl chains and two PEG chains, which was utilized as an oxygen sensitive fluorescent probe for co-assembly with lipids to harvest a liposomal delivery system (RuPC) for the encapsulation of a photothermal agent indocyanine green (ICG). The resultant ICG encapsulated liposome (RuPC@ICG) enabled the delivery of ICG into cells via a membrane fusion pathway, by which the ruthenium complex was localized in the cell membrane for better detection of the extracellular oxygen concentration. Such characteristics allowed ratiometric imaging to distinguish the tumour location from normal tissues just 3 days after cancer cells were implanted, by monitoring the hypoxia condition and tracing the metabolism. Moreover, the pH sensitivity of the liposomes favoured cell uptake, and improved the anti-tumour efficiency of the formulation in vivo under NIR irradiation. Assuming liposomal systems have fewer safety issues, our work not only provides a facile method for the construction of a theragnostic system by combining phototherapy with photoluminescence imaging, but hopefully paves the way for clinical translation from bench to bedside.

Efficacy of acupuncture therapy for stable chronic obstructive pulmonary disease: A systematic review and meta-analysis.

BACKGROUND: Acupuncture therapy (AT) is a widely used, alternative medicine in China. AT is an effective treatment for many diseases, but its efficacy in stable chronic obstructive pulmonary disease (COPD) remains controversial. Therefore, we performed the present meta-analysis to evaluate the efficacy of AT in stable COPD patients. METHODS: Randomized controlled trials (RCTs) for AT efficacy in stable COPD patients were searched in literature databases from the inception to December 31, 2021. Pooled effect sizes of outcome measurements with respect to lung function (forced vital capacity [FVC], forced expiratory volume in 1 second [FEV1], FEV1 in predicted value [FEV1%], FEV1/FVC), quality of life (St. George respiratory questionnaire [SGRQ]), exercise capacity (6-minute walking distance [6MWD]) and effective rate were estimated by calculating weighted mean difference (WMD) or odds ratio (OR) with corresponding 95% confidence interval (95% CI), respectively, by a random-effect model. RESULTS: A total of 28 RCTs with 2130 COPD patients were included. AT group had significant improvement in FVC (WMD = 0.29 L, 95% CI: 0.22-0.36, P < .001), FEV1 (WMD = 0.33 L, 95% CI: 0.23-0.43, P < .001), FEV1% (WMD = 3.30%, 95% CI: 3.30-4.64, P < .001), FEV1/FVC (WMD = 5.45%, 95% CI: 4.41-6.49, P < .001), 6MWD (WMD = 45.48 m, 95% CI: 28.21-62.16, P < .001), SGRQ (WMD = -7.79, 95% CI: -12.34 to -3.24, P < .001), and a higher effective rate (OR = 3.71, 95% CI: 2.50-5.52, P < .001) compared to the control group. Subgroup analysis stratified by comparison model (AT combined with other treatments vs other treatments, AT alone vs sham AT) and treatment duration (≥8 weeks, <8 weeks) also showed more improvement in AT arm than control arm without significant between-subgroup difference. Adverse events were reported in a few studies and only mild reactions were observed. CONCLUSION: AT is effective in improving lung function, quality of life and exercise capacity, and can be used as an adjunctive treatment in patients with stable COPD.

Traditional Chinese medicine ointment combined with tuina therapy in treatment of pain and swelling after total knee arthroplasty.

BACKGROUND: The most effective treatment for knee joint pain is total knee arthroplasty (TKA), but the risk of pain and swelling in patients after surgery is high. Ice application, ankle pump exercise and non-steroidal anti-inflammatory painkillers are the primary clinical treatments after surgery. However, long-term use of non-steroidal anti-inflammatory pain relievers can easily cause gastrointestinal damage. Traditional Chinese medicine (TCM) ointments and tuina therapy integrate TCM and manipulation, which effectively promotes the penetration of TCM into the skin lesions, improves local blood circulation and inflammatory reaction and has good long-term effects on patients. AIM: To evaluate the efficacy of TCM ointment combined with tuina therapy in the treatment of pain and swelling after TKA. METHODS: The randomized controlled clinical trial enrolled 80 patients who underwent TKA via the same procedure. The patients were randomly divided among the treatment group (n = 40) and the control group (n = 40). The control group was given an analgesia pump in addition to oral painkillers as the postoperative intervention. The treatment group received TCM ointment with tuina therapy in addition to the analgesia pump and oral painkillers in the postoperative period. The following variables were recorded 3 d before surgery and 3 d, 7 d and 14 d after surgery: Visual analogue scale (VAS) score; skin temperature; circumferences at 15 cm above and below the patella; maximum active knee flexion angle; and the knee injury and Osteoarthritis Outcome score (KOOS). RESULTS: After treatment, VAS was significantly lower in the treatment group than the control group at 7 d (t = 7.536, P < 0.001) and 14 d (t = 8.563, P < 0.001). The skin temperature of participants in the treatment group was significantly lower than that in the control group at 7 d (t = 2.968, P = 0.004) and 14 d (t = 4.423, P < 0.001). The circumference values of the two positions in the treatment group were lower than those in the control group at 7 d [t = 2.315, P = 0.023 (above); t = 2.121, P = 0.037 (below)] and 14 d [t = 2.374, P = 0.020 (above); t = 2.095, P = 0.039 (below)]. After 14 d of treatment, the maximum active knee flexion angle and KOOS of the two groups were significantly improved but were significantly higher in the treatment group (P < 0.05 for both). CONCLUSION: TCM ointment and tuina therapy have significant advantages over standard care in the treatment of pain and swelling after TKA. This additional treatment may improve knee function but additional studies are needed to confirm our observations.

In vitro selection of ssDNA aptamers that can specifically recognize and differentiate riboflavin and its derivative FAD.

It is very meaningful and useful to select specific aptamers with capacity to distinguish small structural analogues, but it is difficult to carry out by traditional affinity chromatography-SELEX (systematic evolution of ligands by exponential enrichment) based on immobilized target molecules. In this paper, as a proof of concept, we selected DNA aptamers that can specifically recognize and differentiate riboflavin and its derivative flavin adenine dinucleotide (FAD) by a modified method. Here, the random DNA library was indirectly immobilized on streptavidin functional agarose beads by hybridization with its biotinylated short complementary strand, and the specific affinity between aptamers and its target would induce the aptamers to release from beads. Binding specificity can be tailored by performing an additional negative SELEX with the structure analogue of target. After about 10 rounds of selection, 6 aptamers for riboflavin and 2 aptamers for FAD with good affinities were isolated, and their dissociation constants (Kds) were all at low micromolar level. Moreover, as expected, most of these aptamers show high affinity and excellent selectivity for target molecules, almost no binding to structure analogues and purines, indicating this simple method could be used to select specific aptamers to distinguish small molecular targets with similar structures.

Docking- and pharmacophore-based virtual screening for the identification of novel Mycobacterium tuberculosis protein tyrosine phosphatase B (MptpB) inhibitor with a thiobarbiturate scaffold.

Mycobacterium tuberculosis (Mtb) protein tyrosine phosphatase B (MptpB) is an important virulence factor for Mtb that contributes to survival of the bacteria in macrophages. The absence of a human ortholog makes MptpB an attractive target for new therapeutics to treat tuberculosis. MptpB inhibitors could be an effective treatment to overcome emerging TB drug resistance. Adopting a structure-based virtual screening strategy, we successfully identified thiobarbiturate-based drug-like MptpB inhibitor 15 with an IC50 of 22.4 µM, and as a non-competitive inhibitor with a Ki of 24.7 µM. Importantly, not only did it exhibit moderate cell membrane permeability, compound 15 also displayed potent inhibition of intracellular TB growth in the macrophage, making it an excellent lead compound for anti-TB drug discovery. To the best of our knowledge, this novel thiobarbiturate is the first class of MptpB inhibitor reported so far that leveraged docking- and pharmacophore-based virtual screening approaches. The results of preliminary structure-activity relationship demonstrated that compound 15 identified herein was not a singleton and may inspire the design of novel selective and drug-like MptpB inhibitors.