Efficacy of a Chinese herbal formula on hepatitis B e antigenpositive chronic hepatitis B patients

BACKGROUND No guideline recommends antiviral therapy for hepatitis B e antigen(HBeAg)-positive chronic hepatitis B patients with persistently normal alanine aminotransferase levels and a high hepatitis B virus(HBV)DNA viral load.AIM To evaluate the feasibility and safety of a Chinese herbal formula as a therapeutic option for chronic HBV infection.METHODS In total,395 patients(30–65 years old)with confirmed HBeAg-positive chronic hepatitis B infection and persistently normal alanine aminotransferase were randomized to receive either Chinese herbal formula or placebo for 96 wk.Endpoints to evaluate therapeutic efficacy included:(1)HBV DNA levels decreased to less than 4 log10 IU/mL at weeks 48 and 96;and(2)HBeAg clearance and seroconversion rates at weeks 48 and 96.RESULTS HBV DNA levels≤4 log10 IU/mL were 10.05%at week 48 and 18.59%at week 96 in the treatment group.The HBeAg clearance and conversion rates were 8.54%and 8.04%at week 48 and 16.08%and 14.57%at week 96,respectively.However,HBV DNA levels≤4 log10 IU/mL were 2.55%and 2.55%at weeks 48 and 96,respectively,and the HBeAg clearance rates were 3.06%and 5.61%at weeks 48 and 96,respectively,in the control group.The quantitative hepatitis B surface antigen and HBeAg levels at baseline and changes during the treatment period as well as the alanine aminotransferase elevation at weeks 12 and 24 were strong predictors of HBeAg clearance.CONCLUSION High rates of HBV DNA reduction,HBeAg clearance and seroconversion could be achieved with Chinese herbal formula treatments,and the treatments were relatively safe for HBeAg-positive chronic hepatitis B-infected patients with persistently normal alanine aminotransferase.The ability of the compound to modulate host immune function probably contributed to this effect.

A large-scale screening of metal-organic frameworks for iodine capture combining molecular simulation and machine learning

We performed large-scale molecular simulation to screen and identify metal-organic framework materials for gaseous iodine capture,as part of our ongoing effort in addressing management and handling issues of various radionuclides in the grand scheme of spent nuclear fuel reprocessing.Starting from the computation-ready experimental(CoRE)metal-organic frameworks(MOFs)database,grand canonical Monte Carlo simulation was employed to predict the iodine uptake values of the MOFs.A ranking list of MOFs based on their iodine uptake capabilities was generated,with the Top 10 candidates identified and their respective adsorption sites visualized.Subsequently,machine learning was used to establish structure-property relationships to correlate MOFs’various structural and chemical features with their corresponding performances in iodine capture,yielding interpretable common features and design rules for viable MOF adsorbents.The research strategy and framework of the present study could aid the development of high-performing MOF adsorbents for capture and recovery of radioactive iodine,and moreover,other volatile environmentally hazardous species.

Silver Ion-Induced Formation of Unprecedented Thorium Nonamer Clusters via Lacuna-Construction Strategy

Herein,we report the synthesis and structures of two novel mixed-metal clusters denoted as Th_(9)Ag_(6)and Th_(9)Ag_(12).Both clusters feature unprecedented Th_(9)cores.The cores are tricapped trigonal prism moieties that are novel among actinides.Attempted alternative synthesis routes indicate that the Th_(9)clusters are accessible only through slow introduction of Ag_(+)into a solution containing a Th6 cluster modified with 2-picolinic acid.Alternative rapid addition of Ag_(+)leads to dissociation of the Th6 cluster with formation of a high-purity(ThAg)_(∞)two-dimensional layered structure material.A mechanism for cluster dissociation and reassembly to yield Th_(9)from Th6 is proposed that is consistent with spectroscopic observations and computational results.Because of Ag⋯Ag andπ–πinteractions,the Th_(9)Ag_(12)cluster exhibits high stability in air,at elevated temperature,underγ-irradiation,and in common solvents.

A combined DFT and molecular dynamics study of U(Ⅵ)/calcite interaction in aqueous solution

Here we present a combined DFF and molecular dynamics study of uranyl （U（VI）） interaction mecha- nisms with the calcite （104） surface in aqueous solution. The roles of three anion ligands （CO2 , HCO3, OH ） and solvation effect in U（VI） interaction with calcite have been evaluated. According to our calculations, water adsorbed on the calcite （104） surface prefers to exist in molecular state rather than dis- sociative state. Energy analysis indicate that the positively charged uranyl species prefers to form surface complexes on the surface, while neutral uranyl species may bind with the surface via both surface complexing and ion exchange reactions of U（VI） → Ca（II）. In contrast, the negatively charged uranyl species prefer to interact with the surface via ion exchange reactions of U（VI）→ Ca（II）, and the one with UO2（CO3）2（H2O）^2- as the reactant becomes the most favorable one in energy. We also found that uranyl adsorption increases the hydrophilicability of the （104） surface to different extents, where the UO2（CO3）3Ca2 species contributes to the largest degree of energy changes （ 53 kcal/mol）. Our calcula- tions proved that the （104） surface also has the ability to immobilize U（VI） via either surface complexing or ion exchange mechanisms under different pH values.

Condition dependence of Zr electrochemical reactions and morphological evolution of Zr deposits in molten salt

This work presents a comprehensive study for the electrochemical behaviors of zirconium in LiCl-KCl eutectic.The effects of stirring,temperature and Zr concentration on the electrode reactions,the ZrCl_4 sublimation from the melt,microcosmic morphologies of Zr deposits(ZrCl and Zr)obtained at different potential and temperature have been investigated.The behaviors of Zr(Ⅳ),on a large concentration range from 0.13%to 2.28%in melt,show a multiple-step reaction involving Zr(Ⅳ),Zr(Ⅱ),ZrCl and Zr species.Temperature plays a crucial role on the changes of Zr(IV)reduction behavior on the solid electrode.The Zr(Ⅳ)/ZrCl couple is more easily observed at lower temperature and gradually diminishes with the increase of temperature.The Zr(Ⅳ)/Zr(Ⅱ)and Zr(Ⅱ)/Zr reactions are predominant on the W electrode at higher temperatures.At 673 K,a layered structure of insoluble ZrCl formed by potentiostatic electrolyses at 1.1 V was visualized by scanning electron microscopy-energy dispersive X-ray(SEM-EDS),while only Zr metal particles was observed at higher temperature than 773 K.An evolution of the Zr-based structure and size corresponding to the ZrCl and Zr metal based on different potentiostatic electrolysis was observed.The average particle size of the Zr metalparticles increases with the increase of temperature.