Pharmacophore-Based Virtual Screening and Structural Modification of Novel Benzamide Derivatives as HBV Capsid Assembly Modulators.

Hepatitis B virus (HBV) infection is the most common cause of death from liver disease worldwide. The use of capsid assembly modulators is considered a prominent strategy for the development of novel anti-HBV therapies. We performed a pharmacophore-based virtual screening strategy, and a benzamide scaffold hit, WAI-5, was chosen for further structural optimization. A series of novel HBV capsid assembly modulators (CAMs) were found. Compared with the lead hit, the representative compounds 11g and 11n exhibited a 10-fold increase in anti-HBV activity with 50% effective concentration (EC50) values of 1.74 and 1.90 µM, respectively.

Preparation of Environmentally Friendly Oil- and Water-Resistant Paper Using Holo-Lignocellulosic Nanofibril (LCNF)-Based Composite Coating.

In the present study, an environmentally friendly oil- and water-resistant paper was developed using a holo-lignocellulosic nanofibril (LCNF)-based composite coating. The LCNF was prepared from wheat straw using a biomechanical method. Characterizations of oil- and water-resistant coated paper and the effect of LCNF content on the performance of the coated paper were confirmed by combining contact angle analysis, Cobb 300s, and mechanical performance tests. The results show that the barrier performance and mechanical strength of the coated paper were greatly improved with the increase of LCNF content. The contact angle of oil and water of coated paper containing 50% LCNF were 69° and 78°, respectively, while the contact angle of oil and water of the base paper were only 30° and 20°, respectively. Cobb 300s values reduced from 110 g/m2 to 30 g/m2 when the LCNF content increased from 50% to 90%. Moreover, under the coating amount of 20 g/m2, the tensile strength of the coating paper was 0.980 KN/m, an increase of 10.11% compared with the base paper. The bursting strength reached 701.930 KPa, which was 10.75% higher than the base paper. In short, it is feasible to prepare LCNF from wheat straw, and apply it to produce water-proof and oil-proof paper. The water-proof and oil-proof paper developed in this study not only offers a novel approach to addressing white pollution but also presents a new research avenue for exploring the potential applications of agricultural waste.

Nanoporous Carbon Materials Derived from Zanthoxylum Bungeanum Peel and Seed for Electrochemical Supercapacitors.

In order to prepare biomass-derived carbon materials with high specific capacitance at a low activation temperature (≤700 °C), nanoporous carbon materials were prepared from zanthoxylum bungeanum peels and seeds via the pyrolysis and KOH-activation processes. The results show that the optimal activation temperatures are 700 °C and 600 °C for peels and seeds. Benefiting from the hierarchical pore structure (micropores, mesopores, and macropores), the abundant heteroatoms (N, S, and O) containing functional groups, and plentiful electrochemical active sites, the PAC-700 and SAC-600 derive the large capacities of ~211.0 and ~219.7 F g-1 at 1.0 A g-1 in 6 M KOH within the three-electrode configuration. Furthermore, the symmetrical supercapacitors display a high energy density of 22.9 and 22.4 Wh kg-1 at 7500 W kg-1 assembled with PAC-700 and SAC-600, along with exceptional capacitance retention of 99.1% and 93.4% over 10,000 cycles at 1.0 A g-1. More significantly, the contribution here will stimulate the extensive development of low-temperature activation processes and nanoporous carbon materials for electrochemical energy storage and beyond.

Microenvironment-triggered dual-activation of a photosensitizer- fluorophore conjugate for tumor specific imaging and photodynamic therapy.

Photodynamic therapy is attracting increasing attention, but how to increase its tumor-specificity remains a daunting challenge. Herein we report a theranostic probe (azo-PDT) that integrates pyropheophorbide α as a photosensitizer and a NIR fluorophore for tumor imaging. The two functionalities are linked with a hypoxic-sensitive azo group. Under normal conditions, both the phototoxicity of the photosensitizer and the fluorescence of the fluorophore are inhibited. While under hypoxic condition, the reductive cleavage of the azo group will restore both functions, leading to tumor specific fluorescence imaging and phototoxicity. The results showed that azo-PDT selectively images BEL-7402 cells under hypoxia, and simultaneously inhibits BEL-7402 cell proliferation after near-infrared irradiation under hypoxia, while little effect on BEL-7402 cell viability was observed under normoxia. These results confirm the feasibility of our design strategy to improve the tumor-targeting ability of photodynamic therapy, and presents azo-PDT probe as a promising dual functional agent.

Thermal pyrolysis characteristics and kinetics of hemicellulose isolated from Camellia Oleifera Shell.

Camellia Oleifera Shell (COS) is a kind of renewable lignocellulose resource and contains abundant hemicelluloses. In this work, the hemicelluloses in COS were extracted by alkali treatment and precipitated by ethanol with different concentration. Thermal pyrolysis kinetics of COS hemicelluloses were investigated using a thermogravimetric analyzer at the heating rates of 5, 10, and 20 °C/min based on Coats-Redfern, Flynn-Wall-Ozawa (FWO), and Kissinger-Akahira-Sunose (KAS) model. The results showed that the best fitting thermal pyrolysis mechanism of COS hemicelluloses was one-dimensional diffusion reaction analyzed by Coats-Redfern model. The activation energies of COS hemicelluloses ranged from 175.07 to 247.87 kJ·mol-1 and from 174.74 to 252.50 kJ·mol-1 calculated by FWO and KAS, respectively. The thermal stabilities of COS hemicelluloses were enhanced with the precipitated ethanol concentration increasing, and reflected by thermodynamic parameters ΔH, ΔG and ΔS. This study may provide basic theoretical supports for the thermochemical conversion of COS hemicelluloses.

Adsorption of phosphorus by calcium-flour biochar: Isotherm, kinetic and transformation studies.

Discharging phosphorus (P)-contaminated water directly into the aquatic environment leads to resource loss and eutrophication. Thus, removing P from waste streams is imperative. In this study, calcium-decorated biochar (Ca-BC) in different mass ratios of Ca to BC was designed to effectively adsorb P from solution. Ca-BC was characterized through X-ray diffraction (XRD) analysis, followed by isotherm and kinetic adsorption experiments. The decorated Ca on the BC surface was found to have preferred P adsorption ability. A design of calcium hydroxide (Ca(OH)2) to flour in a mass ratio of 2:1 was found to have a maximum adsorption capacity of 314.22 mg g-1 for P. The Langmuir and pseudo-second-order models fit the sorption process adequately. XRD analysis indicated that the preferable adsorption ability to P was due to the reaction of Ca(OH)2 and PO43-, forming the hydroxylapatite (Ca5(PO4)3(OH)) crystal. The P in solution was transformed to the crystal. Thus, Ca-BC is an environmental friendly and low-cost sorbent for P removal.

Deconstruction of cellulosic fibers to fibrils based on enzymatic pretreatment.

Enzymatic pretreatment has shown great potential in making the disintegration of cellulosic fibers to fibrils cost-effectively and environmental-friendly. In this study, an extensive commercial endoglucanase was used to pretreat cellulosic fibers for fibrillation. The pretreatment time and the enzyme dosage were optimized using response surface methodology. A 100% fiber recovery was obtained at endoglucanase usage of 9.0 mg/g (substrate) and pretreatment time of less than 3.0 h. A highly fibrillated and fractured surface of pretreated fibers was observed after 0.5 h of pretreatment compared to native fibers. Meanwhile, the progressive deconstruction of cellulosic fibers was occurred with the enzymatic pretreatment time increasing. The degree of deconstruction of fibers was evidenced by changes of the fiber microstructure, such as the inter-/intra-molecular H-bonds, the ß-1,4-glucosidic linkages, crystallinity and crystallite size. These discoveries provide new insights into a more efficient and economic pretreatment methods for the disintegration of fibrils from cellulosic fibers.

Efficient conversion of Hubrid Pennisetum to glucose by oxygen-aqueous alkaline ionic liquid media pretreatment under benign conditions.

To enhance the cellulose digestibility of energy grass hybrid Pennisetum (P. americanum×P. purpureum, HP) with low energy-consumption and high efficiency, a novel combinatorial pretreatment of oxygen-aqueous alkaline ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate ([Emim]Ac) media (OEA) was developed in this work. The combinatorial pretreatment was performed under the relatively low temperature (120°C), short retention time (30min), and 12bar oxygen pressure. The combinatorial pretreatment of OEA was demonstrated effectively for pretreatment of hybrid Pennisetum, which evidenced by the removal of lignin, degradation of carbohydrate, and porosity property of the regenerated biomass. Subsequently, a higher glucose recovery (96.9%) at a low enzyme loading (20FPU/g substrate) was obtained by the OEA pretreatment, and it was 9.1 times as much as the untreated samples. Overall, the novel OEA combinatorial pretreatment has the advantages of low thermal energy input and enzyme usage, and short retention time.