Dalian University

BACKGROUND: Modern medicine often clashes with traditional medicine such as Chinese herbal medicine because of the little understanding of the underlying mechanisms of action of the herbs. In an effort to promote integration of both sides and to accelerate the drug discovery from herbal medicines, an efficient systems pharmacology platform that represents ideal information convergence of pharmacochemistry, ADME properties, drug-likeness, drug targets, associated diseases and interaction networks, are urgently needed. DESCRIPTION: The traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) was built based on the framework of systems pharmacology for herbal medicines. It consists of all the 499 Chinese herbs registered in the Chinese pharmacopoeia with 29,384 ingredients, 3,311 targets and 837 associated diseases. Twelve important ADME-related properties like human oral bioavailability, half-life, drug-likeness, Caco-2 permeability, blood-brain barrier and Lipinski's rule of five are provided for drug screening and evaluation. TCMSP also provides drug targets and diseases of each active compound, which can automatically establish the compound-target and target-disease networks that let users view and analyze the drug action mechanisms. It is designed to fuel the development of herbal medicines and to promote integration of modern medicine and traditional medicine for drug discovery and development. CONCLUSIONS: The particular strengths of TCMSP are the composition of the large number of herbal entries, and the ability to identify drug-target networks and drug-disease networks, which will help revealing the mechanisms of action of Chinese herbs, uncovering the nature of TCM theory and developing new herb-oriented drugs. TCMSP is freely available at http://sm.nwsuaf.edu.cn/lsp/tcmsp.php.

Overall water splitting based on particulate photocatalysts is an easily constructed and cost-effective technology for the conversion of abundant solar energy into clean and renewable hydrogen energy on a large scale. This promising technology can be achieved in a one-step excitation system using a single photocatalyst or via a Z-scheme process based on a pair of photocatalysts. Ideally, such photocatalysis will proceed with charge separation and transport unaffected by recombination and trapping, and surface catalytic processes will not involve undesirable reactions. This review summarizes the basics of overall water splitting via both one-step excitation and Z-scheme processes, with a focus on standard methods of determining photocatalytic performance. Various surface engineering strategies applied to photocatalysts, such as cocatalyst loading, surface morphology control, surface modification and surface phase junctions, have been developed to allow efficient one-step excitation overall water splitting. In addition, numerous visible-light-responsive photocatalysts have been successfully utilized as H2-evolution or O2-evolution photocatalysts in Z-scheme overall water splitting. Prototype particulate immobilization systems with photocatalytic performances comparable to or drastically higher than those of particle suspension systems suggest the exciting possibility of the large-scale production of low-cost renewable solar hydrogen.

MXenes, a new family of 2D materials, combine hydrophilic surfaces with metallic conductivity. Delamination of MXene produces single-layer nanosheets with thickness of about a nanometer and lateral size of the order of micrometers. The high aspect ratio of delaminated MXene renders it promising nanofiller in multifunctional polymer nanocomposites. Herein, Ti3C2T(x) MXene was mixed with either a charged polydiallyldimethylammonium chloride (PDDA) or an electrically neutral polyvinyl alcohol (PVA) to produce Ti3C2T(x)/polymer composites. The as-fabricated composites are flexible and have electrical conductivities as high as 2.2 × 10(4) S/m in the case of the Ti3C2T(x)/PVA composite film and 2.4 × 10(5) S/m for pure Ti3C2T(x) films. The tensile strength of the Ti3C2T(x)/PVA composites was significantly enhanced compared with pure Ti3C2T(x) or PVA films. The intercalation and confinement of the polymer between the MXene flakes not only increased flexibility but also enhanced cationic intercalation, offering an impressive volumetric capacitance of ∼530 F/cm(3) for MXene/PVA-KOH composite film at 2 mV/s. To our knowledge, this study is a first, but crucial, step in exploring the potential of using MXenes in polymer-based multifunctional nanocomposites for a host of applications, such as structural components, energy storage devices, wearable electronics, electrochemical actuators, and radiofrequency shielding, to name a few.

Macrophages exist in various tissues, several body cavities, and around mucosal surfaces and are a vital part of the innate immune system for host defense against many pathogens and cancers. Macrophages possess binary M1/M2 macrophage polarization settings, which perform a central role in an array of immune tasks via intrinsic signal cascades and, therefore, must be precisely regulated. Many crucial questions about macrophage signaling and immune modulation are yet to be uncovered. In addition, the clinical importance of tumor-associated macrophages is becoming more widely recognized as significant progress has been made in understanding their biology. Moreover, they are an integral part of the tumor microenvironment, playing a part in the regulation of a wide variety of processes including angiogenesis, extracellular matrix transformation, cancer cell proliferation, metastasis, immunosuppression, and resistance to chemotherapeutic and checkpoint blockade immunotherapies. Herein, we discuss immune regulation in macrophage polarization and signaling, mechanical stresses and modulation, metabolic signaling pathways, mitochondrial and transcriptional, and epigenetic regulation. Furthermore, we have broadly extended the understanding of macrophages in extracellular traps and the essential roles of autophagy and aging in regulating macrophage functions. Moreover, we discussed recent advances in macrophages-mediated immune regulation of autoimmune diseases and tumorigenesis. Lastly, we discussed targeted macrophage therapy to portray prospective targets for therapeutic strategies in health and diseases.

Due to the biological importances of thiols, such as cysteine, homocysteine and glutathione, the development of optical probes for thiols has been an active research area in recent few years. This critical review focuses on the fluorescent or colorimetric sensors for thiols according to their unique mechanisms between sensors and thiols, including Michael addition, cyclization with aldehyde, cleavage of sulfonamide and sulfonate ester by thiols, cleavage of selenium-nitrogen bond by thiols, cleavage of disulfide by thiols, metal complexes-oxidation-reduction, metal complexes-displace coordination, nano-particles and others (110 references).

Triplet photosensitizers (PSs) are compounds that can be efficiently excited to the triplet excited state which subsequently act as catalysts in photochemical reactions. The name is originally derived from compounds that were used to transfer the triplet energy to other compounds that have only a small intrinsic triplet state yield. Triplet PSs are not only used for triplet energy transfer, but also for photocatalytic organic reactions, photodynamic therapy (PDT), photoinduced hydrogen production from water and triplet-triplet annihilation (TTA) upconversion. A good PS should exhibit strong absorption of the excitation light, a high yield of intersystem crossing (ISC) for efficient production of the triplet state, and a long triplet lifetime to allow for the reaction with a reactant molecule. Most transition metal complexes show efficient ISC, but small molar absorption coefficients in the visible spectral region and short-lived triplet excited states, which make them unsuitable as triplet PSs. One obstacle to the development of new triplet PSs is the difficulty in predicting the ISC of chromophores, especially of organic compounds without any heavy atoms. This review article summarizes some molecular design rationales for triplet PSs, based on the molecular structural factors that facilitate ISC. The design of transition metal complexes with large molar absorption coefficients in the visible spectral region and long-lived triplet excited states is presented. A new method of using a spin converter to construct heavy atom-free organic triplet PSs is discussed, with which ISC becomes predictable, C60 being an example. To enhance the performance of triplet PSs, energy funneling based triplet PSs are proposed, which show broadband absorption in the visible region. Applications of triplet PSs in photocatalytic organic reactions, hydrogen production, triplet-triplet annihilation upconversion and luminescent oxygen sensing are briefly introduced.

Free-standing and flexible sandwich-like MXene/carbon nanotube (CNT) paper, composed of alternating MXene and CNT layers, is fabricated using a simple filtration method. These sandwich-like papers exhibit high volumetric capacitances, good rate performances, and excellent cycling stability when employed as electrodes in supercapacitors.

The efficient use of natural gas will require catalysts that can activate the first C-H bond of methane while suppressing complete dehydrogenation and avoiding overoxidation. We report that single iron sites embedded in a silica matrix enable direct, nonoxidative conversion of methane, exclusively to ethylene and aromatics. The reaction is initiated by catalytic generation of methyl radicals, followed by a series of gas-phase reactions. The absence of adjacent iron sites prevents catalytic C-C coupling, further oligomerization, and hence, coke deposition. At 1363 kelvin, methane conversion reached a maximum at 48.1% and ethylene selectivity peaked at 48.4%, whereas the total hydrocarbon selectivity exceeded 99%, representing an atom-economical transformation process of methane. The lattice-confined single iron sites delivered stable performance, with no deactivation observed during a 60-hour test.

Chemically converted graphene aerogels with ultralight density and high compressibility are prepared by diamine-mediated functionalization and assembly, followed by microwave irradiation. The resulting graphene aerogels with density as low as 3 mg cm−3 show excellent resilience and can completely recover after more than 90% compression. The ultralight graphene aerogels possessing high elasticity are promising as compliant and energy-absorbing materials. As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.

capture as well as utilization were systematically discussed and compared. With our great effort, this review would be of significant importance for academic researchers for obtaining an overall understanding of the current developments and future trends of CCU. This work is bound to benefit researchers in fields relating to CCU and facilitate the progress of significant breakthroughs in both fundamental research and commercial applications to deliver perspective views for future scientific and industrial advances in CCU.

Photodynamic therapy (PDT), a therapeutic mode involving light triggering, has been recognized as an attractive oncotherapy treatment. However, nonnegligible challenges remain for its further clinical use, including finite tumor suppression, poor tumor targeting, and limited therapeutic depth. The photosensitizer (PS), being the most important element of PDT, plays a decisive role in PDT treatment. This review summarizes recent progress made in the development of PSs for overcoming the above challenges. This progress has included PSs developed to display enhanced tolerance of the tumor microenvironment, improved tumor-specific selectivity, and feasibility of use in deep tissue. Based on their molecular photophysical properties and design directions, the PSs are classified by parent structures, which are discussed in detail from the molecular design to application. Finally, a brief summary of current strategies for designing PSs and future perspectives are also presented. We expect the information provided in this review to spur the further design of PSs and the clinical development of PDT-mediated cancer treatments.

In this perspective we introduce the basic photophysics of the excited-state intramolecular proton transfer (ESIPT) chromophores, then the state-of-the-art development of the ESIPT chromophores and their applications in chemosensors, biological imaging and white-light emitting materials are summarized. Most of the applications of the ESIPT chromophores are based on the photophysics properties, such as design of fluorescent chemosensors by perturbation of the ESIPT process upon interaction with the analytes, their use as biological fluorescent tags to study DNA-protein interaction by probing the variation of the hydration, or design of white-light emitting materials by employing the large Stokes shift of the ESIPT chromophores (to inhibit the Föster energy transfer of the components). The photophysical mechanism of these applications is discussed. Furthermore, a new research topic concerning the ESIPT chromophores is proposed based on our group's results, that is, to develop organic triplet sensitizers with ESIPT chromophores.

This comprehensive tutorial review focuses on well-defined cobalt complexes that serve as homogeneous catalysts for the production of polycarbonates and cyclic carbonates from the coupling of carbon dioxide and epoxides. Special considerations are given to the mechanistic pathways involved in these processes.

. The challenges in thermodynamics are addressed first. Then the progress in conventional Cu-based catalysts is discussed in detail, with an emphasis on the structural, chemical, and electronic promotions of supports and promoters, the preparation methods and precursors of Cu-based catalysts, as well as the proposed models for active sites. We also provide an overview of the progress in noble metal-based catalysts, bimetallic catalysts including alloys and intermetallic compounds, as well as hybrid oxides and other novel catalytic systems. The developments in mechanistic aspects, reaction conditions and optimization, as well as reactor designs and innovations are also included. The advances in industrial applications for methanol synthesis are further highlighted. Finally, a summary and outlook are provided.

The cyanine platforms including cyanine, hemicyanine, and squaraine are good candidates for developing chemosensors because of their excellent photophysical properties, outstanding biocompatibility, and low toxicity to living systems. A huge amount of research work involving chemosensors based on the cyanine platforms has emerged in recent years. This review focuses on the development from 2000 to 2015, in which cyanine, hemicyanine, and squaraine sensors will be separately summarized. In each section, a systematization according to the type of detection mechanism is established. The basic principles about the design of the chemosensors and their applications as bioimaging agents are clearly discussed. In addition, we emphasize the advances that have been made in improving the detection performance through incorporation of the chemosensors into nanoparticles.

The efficiency of planar CH₃NH₃PbI₃ perovskite solar cells has been improved up to 19.62% using an ionic liquid to modify the TiO₂ electron transport layer, and the <italic>J</italic>–<italic>V</italic> hysteresis is completely eliminated.

It is of great importance to understand the origin of high oxygen-evolving activity of state-of-the-art multimetal oxides/(oxy)hydroxides at atomic level. Herein we report an evident improvement of oxygen evolution reaction activity via incorporating iron and vanadium into nickel hydroxide lattices. X-ray photoelectron/absorption spectroscopies reveal the synergistic interaction between iron/vanadium dopants and nickel in the host matrix, which subtly modulates local coordination environments and electronic structures of the iron/vanadium/nickel cations. Further, in-situ X-ray absorption spectroscopic analyses manifest contraction of metal-oxygen bond lengths in the activated catalyst, with a short vanadium-oxygen bond distance. Density functional theory calculations indicate that the vanadium site of the iron/vanadium co-doped nickel (oxy)hydroxide gives near-optimal binding energies of oxygen evolution reaction intermediates and has lower overpotential compared with nickel and iron sites. These findings suggest that the doped vanadium with distorted geometric and disturbed electronic structures makes crucial contribution to high activity of the trimetallic catalyst.

In the past decade, fluorescent chemosensors for zinc ion (Zn(2+)) have attracted great attention because of the biological significance of zinc combined with the simplicity and high sensitivity of fluorescence assays. Chemosensors can be divided into a fluorophore, a spacer and a receptor unit; the receptor is the central processing unit (CPU) of a chemosensor. This tutorial review will classify zinc chemosensors based on receptor types.

Fluorescent probes have become powerful tools in biosensing and bioimaging because of their high sensitivity, specificity, fast response, and technical simplicity. In the last decades, researchers have made remarkable progress in developing fluorescent probes that respond to changes in microenvironments (e.g., pH, viscosity, and polarity) or quantities of biomolecules of interest (e.g., ions, reactive oxygen species, and enzymes). All of these analytes are specialized to carry out vital functions and are linked to serious disorders in distinct subcellular organelles. Each of these organelles plays a specific and indispensable role in cellular processes. For example, the nucleus regulates gene expression, mitochondria are responsible for aerobic metabolism, and lysosomes digest macromolecules for cell recycling. A certain organelle requires specific biological species and the appropriate microenvironment to perform its cellular functions, while breakdown of the homeostasis of biomolecules or microenvironmental mutations leads to organelle malfunctions, which further cause disorders or diseases. Fluorescent probes that can be targeted to both specific organelles and biochemicals/microenvironmental factors are capable of reporting localized bioinformation and are potentially useful for gaining insight into the contributions of analytes to both healthy and diseased states. In this Account, we review our recent work on the development of fluorescent probes for sensing and imaging within specific organelles. We present an overview of the design, photophysical properties, and biological applications of the probes, which can localize to mitochondria, lysosomes, the nucleus, the Golgi apparatus, and the endoplasmic reticulum. Although a diversity of organelle-specific fluorescent stains have been commercially available, our efforts place an emphasis on improvements in terms of low cytotoxicity, high photostability, near-infrared (NIR) emission, two-photon excitation, and long fluorescence lifetimes, which are crucial for long-time tracking of biological processes, tissue and body imaging with deep penetration and low autofluorescence, and time-resolved fluorescence imaging. Research on fluorescent probes with both analyte responsiveness and organelle targetability is a new and emerging area that has attracted increasing attention over the past few years. We have extended the diversity by developing organelle-specific responsive probes capable of detecting changes in biomolecular levels (reactive oxygen species, fluoride ion, hydrogen sulfide, zinc cation, thiol-containing amino acids, and cyclooxygenase-2) and the microenvironment (viscosity, polarity, and pH). Future research should give more considerations of the "low-concern" organelles, such as the Golgi apparatus, the endoplasmic reticulum, and ribosomes. In addition, given the tiny sizes of subcellular organelles (20-1000 nm), we anticipate that clearer visulization of the cellular events within specific organelles will rely on super-resolution optical microscopy with nanoscopic-scale resolution.

Novel non-precious-metal catalysts encapsulated in N-doped carbon nanotubes exhibit high activity and remarkable stability towards hydrogen evolution reaction (HER) in acidic medium.