Showing papers in "Frontiers in Chemistry in 2019"

Gold Nanoparticles for Photothermal Cancer Therapy.

Abstract: Gold is a multifunctional material that has been utilized in medicinal applications for centuries because it has been recognized for its bacteriostatic, anticorrosive, and antioxidative properties. Modern medicine makes routine, conventional use of gold and has even developed more advanced applications by taking advantage of its ability to be manufactured at the nanoscale and functionalized because of the presence of thiol and amine groups, allowing for the conjugation of various functional groups such as targeted antibodies or drug products. It has been shown that colloidal gold exhibits localized plasmon surface resonance (LPSR), meaning that gold nanoparticles can absorb light at specific wavelengths, resulting in photoacoustic and photothermal properties, making them potentially useful for hyperthermic cancer treatments and medical imaging applications. Modifying gold nanoparticle shape and size can change their LPSR photochemical activities, thereby also altering their photothermal and photoacoustic properties, allowing for the utilization of different wavelengths of light, such as light in the near-infrared spectrum. By manufacturing gold in a nanoscale format, it is possible to passively distribute the material through the body, where it can localize in tumors (which are characterized by leaky blood vessels) and be safely excreted through the urinary system. In this paper, we give a quick review of the structure, applications, recent advancements, and potential future directions for the utilization of gold nanoparticles in cancer therapeutics.

Lignocellulosic Biomass: Understanding Recalcitrance and Predicting Hydrolysis.

Abstract: Lignocellulosic biomass (LB) is an abundant and renewable resource from plants mainly composed of polysaccharides (cellulose and hemicelluloses) and an aromatic polymer (lignin). LB has a high potential as an alternative to fossil resources to produce second-generation biofuels and biosourced chemicals and materials without compromising global food security. One of the major limitations to LB valorisation is its recalcitrance to enzymatic hydrolysis caused by the heterogeneous multi-scale structure of plant cell walls. Factors affecting LB recalcitrance are strongly interconnected and difficult to dissociate. They can be divided into structural factors (cellulose specific surface area, cellulose crystallinity, degree of polymerization, pore size and volume) and chemical factors (composition and content in lignin, hemicelluloses, acetyl groups). Goal of this review is to propose an up-to-date survey of the relative impact of chemical and structural factors on biomass recalcitrance and of the most advanced techniques to evaluate these factors. Also, recent spectral and water-related measurements accurately predicting hydrolysis are presented. Overall, combination of relevant factors and specific measurements gathering simultaneously structural and chemical information should help to develop robust and efficient LB conversion processes into bioproducts.

A Mini Review on Carbon Quantum Dots: Preparation, Properties, and Electrocatalytic Application.

Abstract: Luminescent carbon quantum dots (CQDs) represent a new form of nanocarbon materials which have gained widespread attention in recent years, especially in chemical sensor, bioimaging, nanomedicine, solar cells, light-emitting diode (LED), and electrocatalysis. CQDs can be prepared simply and inexpensively by multiple techniques, such as the arc-discharge method, microwave pyrolysis, hydrothermal method, and electrochemical synthesis. CQDs show excellent physical and chemical properties like high crystallization, good dispersibility, photoluminescence properties. In particular, the small size, superconductivity, and rapid electron transfer of CQDs endow the CQDs-based composite with improved electric conductivity and catalytic activity. Besides, CQDs have abundant functional groups on the surface which could facilitate the preparation of multi-component electrical active catalysts. The interactions inside these multi-component catalysts may further enhance the catalytic performance by promoting charge transfer which plays an important role in electrochemistry. Most recent researches on CQDs have focused on their fluorescence characteristics and photocatalytic properties. This review will summarize the primary advances of CQDs in the synthetic methods, excellent physical and electronic properties, and application in electrocatalysis, including oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reduction (HER), and CO2 reduction reaction (CO2RR).

Bacterial Biofilm Eradication Agents: A Current Review.

Abstract: Most free-living bacteria can attach to surfaces and aggregate to grow into multicellular communities encased in extracellular polymeric substances called biofilms. Biofilms are recalcitrant to antibiotic therapy and a major cause of persistent and recurrent infections by clinically important pathogens worldwide (e.g., Pseudomonas aeruginosa, Escherichia coli, and Staphylococcus aureus). Currently, most biofilm remediation strategies involve the development of biofilm-inhibition agents, aimed at preventing the early stages of biofilm formation, or biofilm-dispersal agents, aimed at disrupting the biofilm cell community. While both strategies offer some clinical promise, neither represents a direct treatment and eradication strategy for established biofilms. Consequently, the discovery and development of biofilm eradication agents as comprehensive, stand-alone biofilm treatment options has become a fundamental area of research. Here we review our current understanding of biofilm antibiotic tolerance mechanisms and provide an overview of biofilm remediation strategies, focusing primarily on the most promising biofilm eradication agents and approaches. Many of these offer exciting prospects for the future of biofilm therapeutics for a large number of infections that are currently refractory to conventional antibiotics.

Review on Polymer-Based Composite Electrolytes for Lithium Batteries

Abstract: Lithium-ion batteries have dominated the high performance and mobile market for last decade. Despite their dominance in many areas, the development of current commercial lithium-ion batteries is experiencing bottlenecks, limited by safety risks such as: leakage, burning, and even explosions due to the low-boiling point organic liquid electrolytes. Solid electrolyte is a promising option to solve or mitigate those issues. Among all solid electrolytes, polymer based solid electrolytes have the advantages of low flammability, good flexibility, excellent thermal stability, and high safety. Numerous researchers have focused on implementing solid polymer based Li-ion batteries with high performance. Nevertheless, low Li-ion conductivity and poor mechanical properties are still the main challenges in its commercial development. In order to tackle the issues and improve the overall performance, composites with external particles are widely investigated to form a polymer-based composite electrolyte. In light of their work, this review discusses the progress of polymer-based composite lithium ion's solid electrolytes. In particular, the structures, ionic conductivities, electrochemical/chemical stabilities, and fabrications of solid polymer electrolytes are introduced in the text and summarized at the end. On the basis of previous work, the perspectives of solid polymer electrolytes are provided especially toward the future of lithium ion batteries.

Nanoplasmonic Sensor Detects Preferential Binding of IRSp53 to Negative Membrane Curvature.

Abstract: Biosensors based on plasmonic nanostructures are widely used in various applications and benefit from numerous operational advantages. One type of application where nanostructured sensors provide unique value in comparison with, for instance, conventional surface plasmon resonance, is investigations of the influence of nanoscale geometry on biomolecular binding events. In this study, we show that plasmonic "nanowells" conformally coated with a continuous lipid bilayer can be used to detect the preferential binding of the insulin receptor tyrosine kinase substrate protein (IRSp53) I-BAR domain to regions of negative surface curvature, i.e., the interior of the nanowells. Two different sensor architectures with and without an additional niobium oxide layer are compared for this purpose. In both cases, curvature preferential binding of IRSp53 (at around 0.025 nm-1 and higher) can be detected qualitatively. The high refractive index niobium oxide influences the near field distribution and makes the signature for bilayer formation less clear, but the contrast for accumulation at regions of negative curvature is slightly higher. This work shows the first example of analyzing preferential binding of an average-sized and biologically important protein to negative membrane curvature in a label-free manner and in real-time, illustrating a unique application for nanoplasmonic sensors.

Reassessing the Host Defense Peptide Landscape

Abstract: Current research has demonstrated that small cationic amphipathic peptides have strong potential not only as antimicrobials, but also as antibiofilm agents, immune modulators, and anti-inflammatories. Although traditionally termed antimicrobial peptides (AMPs) these additional roles have prompted a shift in terminology to use the broader term host defense peptides (HDPs) to capture the multi-functional nature of these molecules. In this review, we critically examined the role of AMPs and HDPs in infectious diseases and inflammation. It is generally accepted that HDPs are multi-faceted mediators of a wide range of biological processes, with individual activities dependent on their polypeptide sequence. In this context, we explore the concept of chemical space as it applies to HDPs and hypothesize that the various functions and activities of this class of molecule exist on independent but overlapping activity landscapes. Finally, we outline several emerging functions and roles of HDPs and highlight how an improved understanding of these processes can potentially be leveraged to more fully realize the therapeutic promise of HDPs.

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy.

Abstract: The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials In the realm of theoretical spectroscopy, the GW method provides access to charged excitations as measured in direct or inverse photoemission spectroscopy The number of GW calculations in the past two decades has exploded with increased computing power and modern codes The success of GW can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories In this review, we provide an overview of these formal and practical considerations We expand, in detail, on the choices presented to the scientist performing GW calculations for the first time We also give an introduction to the many-body theory behind GW, a review of modern applications like molecules and surfaces, and a perspective on methods which go beyond conventional GW calculations This review addresses chemists, physicists and material scientists with an interest in theoretical spectroscopy It is intended for newcomers to GW calculations but can also serve as an alternative perspective for experts and an up-to-date source of computational techniques

Graphene-based sensors for human health monitoring

Abstract: Since the desire for real-time human health monitoring as well as seamless human-machine interaction is increasing rapidly, plenty of research efforts have been made to investigate wearable sensors and implantable devices in recent years. As a novel 2D material, graphene has aroused a boom in the field of sensor research around the world due to its advantages in mechanical, thermal, and electrical properties. Numerous graphene-based sensors used for human health monitoring have been reported, including wearable sensors, as well as implantable devices, which can realize the real-time measurement of body temperature, heart rate, pulse oxygenation, respiration rate, blood pressure, blood glucose, electrocardiogram signal, electromyogram signal, and electroencephalograph signal, etc. Herein, as a review of the latest graphene-based sensors for health monitoring, their novel structures, sensing mechanisms, technological innovations, components for sensor systems and potential challenges will be discussed and outlined.

Hierarchy of Hybrid Materials-The Place of Inorganics-in-Organics in it, Their Composition and Applications.

Abstract: Hybrid materials, or hybrids incorporating both organic and inorganic constituents, are emerging as a very potent and promising class of materials due to the diverse, but complementary nature of the properties inherent of these different classes of materials. The complementarity leads to a perfect synergy of properties of desired material and eventually an end-product. The diversity of resultant properties and materials used in the construction of hybrids, leads to a very broad range of application areas generated by engaging very different research communities. We provide here a general classification of hybrid materials, wherein organics–in-inorganics (inorganic materials modified by organic moieties) are distinguished from inorganics–in–organics (organic materials or matrices modified by inorganic constituents). In the former area, the surface functionalization of colloids is distinguished as a stand-alone sub-area. The latter area—functionalization of organic materials by inorganic additives—is the focus of the current review. Inorganic constituents, often in the form of small particles or structures, are made of minerals, clays, semiconductors, metals, carbons, and ceramics. They are shown to be incorporated into organic matrices, which can be distinguished as two classes: chemical and biological. Chemical organic matrices include coatings, vehicles and capsules assembled into: hydrogels, layer-by-layer assembly, polymer brushes, block co-polymers and other assemblies. Biological organic matrices encompass bio-molecules (lipids, polysaccharides, proteins and enzymes, and nucleic acids) as well as higher level organisms: cells, bacteria, and microorganisms. In addition to providing details of the above classification and analysis of the composition of hybrids, we also highlight some antagonistic yin-&-yang properties of organic and inorganic materials, review applications and provide an outlook to emerging trends.

Breakthrough Potential in Near-Infrared Spectroscopy: Spectra Simulation. A Review of Recent Developments

Abstract: Near-infrared (12,500-4,000 cm-1; 800-2,500 nm) spectroscopy is the hallmark for one of the most rapidly advancing analytical techniques over the last few decades. Although it is mainly recognized as an analytical tool, near-infrared spectroscopy has also contributed significantly to physical chemistry, e.g., by delivering invaluable data on the anharmonic nature of molecular vibrations or peculiarities of intermolecular interactions. In all these contexts, a major barrier in the form of an intrinsic complexity of near-infrared spectra has been encountered. A large number of overlapping vibrational contributions influenced by anharmonic effects create complex patterns of spectral dependencies, in many cases hindering our comprehension of near-infrared spectra. Quantum mechanical calculations commonly serve as a major support to infrared and Raman studies; conversely, near-infrared spectroscopy has long been hindered in this regard due to practical limitations. Advances in anharmonic theories in hyphenation with ever-growing computer technology have enabled feasible theoretical near-infrared spectroscopy in recent times. Accordingly, a growing number of quantum mechanical investigations aimed at near-infrared region has been witnessed. The present review article summarizes these most recent accomplishments in the emerging field. Applications of generalized approaches, such as vibrational self-consistent field and vibrational second order perturbation theories as well as their derivatives, and dense grid-based studies of vibrational potential, are overviewed. Basic and applied studies are discussed, with special attention paid to the ones which aim at improving analytical spectroscopy. A remarkable potential arises from the growing applicability of anharmonic computations to solving the problems which arise in both basic and analytical near-infrared spectroscopy. This review highlights an increased value of quantum mechanical calculations to near-infrared spectroscopy in relation to other kinds of vibrational spectroscopy.

Nanomaterials Exhibiting Enzyme-Like Properties (Nanozymes): Current Advances and Future Perspectives.

Abstract: Biological enzymes are macromolecular catalysts that catalyze the biochemical reactions of the natural systems. Although each enzyme performs a particular function, however, holds several drawbacks, which limits its utilization in broad-spectrum applications. Natural enzymes require strict physiological conditions for performing catalytic functions. Their limited stability in harsh environmental conditions, the high cost of synthesis, isolation, and purification are some of the significant drawbacks. Therefore, as an alternative to natural enzymes, recently several strategies have been developed including the synthesis of molecules, complexes, and nanoparticles mimicking their intrinsic catalytic properties. Nanoparticles exhibiting the properties of an enzyme are termed as "nanozymes." Nanozymes offer several advantages over natural enzymes, therefore, a rapid expansion of the development of artificial biocatalysts. These advantages include simple methods of synthesis, low cost, high stability, robust catalytic performance, and smooth surface modification of nanomaterials. In this context, nanozymes are tremendously being explored to establish a wide range of applications in biosensing, immunoassays, disease diagnosis and therapy, theranostics, cell/tissue growth, protection from oxidative stress, and removal of pollutants. Considering the importance of nanozymes, this article has been designed to comprehensively discuss the different enzyme-like properties, such as peroxidase, catalase, superoxide dismutase, and oxidase, exhibited by various nanoparticles.

Biomass-Derived Porous Carbon Materials for Supercapacitor

Abstract: The fast consumption of fossil energy accompanied by the ever-worsening environment urge the development of a clean and novel energy storage system. As one of the most promising candidates, the supercapacitor owns unique advantages, and numerous electrodes materials have been exploited. Hence, biomass-derived porous carbon materials (BDPCs), at low cost, abundant and sustainable, with adjustable dimension, superb electrical conductivity, satisfactory specific surface area (SSA) and superior electrochemical stability have been attracting intense attention and highly trusted to be a capable candidate for supercapacitors. This review will highlight the recent lab-scale methods for preparing BDPCs, and analyze their effects on BDPCs' microstructure, electrical conductivity, chemical composition and electrochemical properties. Future research trends in this field also will be provided.

Mesoporous Silica Nanoparticles for Protein Protection and Delivery

Abstract: Therapeutic proteins are widely used in clinic for numerous therapies such as cancer therapy, immune therapy, diabetes management and infectious diseases control. The low stability and large size of proteins generally compromise their therapeutic effects. Thus, it is a big challenge to deliver active forms of proteins into targeted place in a controlled manner. Nanoparticle based delivery systems offer a promising method to address the challenges. In particular, mesoporous silica nanoparticles (MSNs) are of special interest for protein delivery due to their excellent biocompatibility, high stability, rigid framework, well-defined pore structure, easily controllable morphology and tuneable surface chemistry. Therefore, enhanced stability, improved activity, responsive release and intracellular delivery of proteins have been achieved using MSNs as delivery vehicles. Here, we systematically review the effects of various structural parameters of MSNs on protein loading, protection and delivery performance. We also highlight the status of the most recent progress using MSNs for intracellular delivery, extracellular delivery, antibacterial proteins delivery, enzyme mobilization and catalysis.

The Aluminum-Ion Battery: A Sustainable and Seminal Concept?

Abstract: The expansion of renewable energy and the growing number of electric vehicles and mobile devices are demanding improved and low-cost electrochemical energy storage. In order to meet the future needs for energy storage, novel material systems with high energy densities, readily available raw materials, and safety are required. Currently, lithium and lead mainly dominate the battery market, but apart from cobalt and phosphorous, lithium may show substantial supply challenges prospectively, as well. Therefore, the search for new chemistries will become increasingly important in the future, to diversify battery technologies. But which materials seem promising? Using a selection algorithm for the evaluation of suitable materials, the concept of a rechargeable, high-valent all-solid-state aluminum-ion battery appears promising, in which metallic aluminum is used as the negative electrode. On the one hand, this offers the advantage of a volumetric capacity four times higher (theoretically) compared to lithium analog. On the other hand, aluminum is the most abundant metal in the earth's crust. There is a mature industry and recycling infrastructure, making aluminum very cost efficient. This would make the aluminum-ion battery an important contribution to the energy transition process, which has already started globally. So far, it has not been possible to exploit this technological potential, as suitable positive electrodes and electrolyte materials are still lacking. The discovery of inorganic materials with high aluminum-ion mobility-usable as solid electrolytes or intercalation electrodes-is an innovative and required leap forward in the field of rechargeable high-valent ion batteries. In this review article, the constraints for a sustainable and seminal battery chemistry are described, and we present an assessment of the chemical elements in terms of negative electrodes, comprehensively motivate utilizing aluminum, categorize the aluminum battery field, critically review the existing positive electrodes and solid electrolytes, present a promising path for the accelerated development of novel materials and address problems of scientific communication in this field.

About Making Lignin Great Again-Some Lessons From the Past.

Abstract: Lignin, the second most abundant biopolymer on the planet, serves land-plants as bonding agent in juvenile cell tissues and as stiffening (modulus-building) agent in mature cell walls. The chemical structure analysis of cell wall lignins from two partially delignified wood species representing between 6 and 65% of total wood lignin has revealed that cell wall-bound lignins are virtually invariable in terms of inter-unit linkages, and resemble the native state. Variability is recognized as the result of isolation procedure. In native state, lignin has a low glass-to-rubber transition temperature and is part of a block copolymer with non-crystalline polysaccharides. This molecular architecture determines all of lignin's properties, foremost of all its failure to undergo interfacial failure by separation from (semi-) crystalline cellulose under a wide range of environmental conditions. This seemingly unexpected compatibility (on the nano-level) between a carbohydrate component and the highly aromatic lignin represents a lesson by nature that human technology is only now beginning to mimic. Since the isolation of lignin from lignocellulosic biomass (i.e., by pulping or biorefining) necessitates significant molecular alteration of lignin, isolated lignins are highly variable in structure and reflect the isolation method. While numerous procedures exist for converting isolated (carbon-rich) lignins into well-defined commodity chemicals by various liquefaction techniques (such as pyrolysis, hydrogenolysis, etc.), the use of lignin in man-made thermosetting and thermoplastic structural materials appears to offer greatest value. The well-recognized variabilities of isolated lignins can in large part be remedied by targeted chemical modification, and by adopting nature's principles of functionalization leading to inter-molecular compatibility. Lignins isolated from large-scale industrial delignification processes operating under invariable isolation conditions produce polymers of virtually invariable character. This makes lignin from pulp mills a potentially valuable biopolymeric resource. The restoration of molecular character resembling that in native plants is illustrated in this review via the demonstrated (and in part commercially-implemented) use of pulp lignins in bio-degradable (or compostable) polymeric materials.

Illuminating the Anticancerous Efficacy of a New Fungal Chassis for Silver Nanoparticle Synthesis.

Abstract: Biogenic silver nanoparticles (Ag NPs) have supple platforms designed for biomedical and therapeutic intervention. Utilization of Ag NPs are preferred in the field of biomedicines and material science research because of their antioxidant, antimicrobial, and anticancerous activity along with their eco-friendly, biocompatible, and cost-effective nature. Here we present a novel fungus Piriformospora indica as an excellent source for obtaining facile and reliable Ag NPs with a high degree of consistent morphology. We demonstrated their cytotoxic property, coupled with their intrinsic characteristic that make these biogenic nanoparticles suitable for the anticancerous activity. In vitro cytotoxicity of biologically synthesized Ag NPs (BSNPs) and chemically synthesized Ag NPs (SNPs) was screened on various cancer cell lines, such as Human breast adenocarcinoma (MCF-7), Human cervical carcinoma (HeLa), Human liver hepatocellular carcinoma (HepG2) cell lines and embryonic kidney cell line (HEK-293) as normal cell lines. The antiproliferative outcome revealed that the BSNPs exhibited significant cytotoxic activity against MCF-7 followed by HeLa and HepG2 cell lines as compared to SNPs. The blend of cytotoxic properties, together with green and cost-effective characteristics make up these biogenic nanoparticles for their potential applications in cancer nanomedicine and fabrication coating of ambulatory and non-ambulatory medical devices.

Surface Study of Fe3O4 Nanoparticles Functionalized With Biocompatible Adsorbed Molecules.

Abstract: Surfaces of iron oxide of ferrimagnetic magnetite (Fe3O4) nanoparticles (MNPs) prepared by Massart's method and their functionalized form (f-MNPs) with succinic acid, L-arginine, oxalic acid, citric acid, and glutamic acid were studied by dynamic light scattering (DLS), Fourier transform infrared spectroscopy (FTIR-S), UV-vis, thermogravimetric analysis (TGA)/differential scanning calorimetry (DSC), X-ray photoelectron spectroscopy (XPS), and reflection electron energy loss spectroscopy (REELS). The XPS analysis of elements and their chemical states at the surface of MNPs and f-MNPs revealed differences in chemical bonding of atoms, content of carbon-oxygen groups, iron oxide forms, iron oxide magnetic properties, adsorbed molecules, surface coverage, and overlayer thickness, whereas the Auger parameters (derived from XPS and Auger spectra) and elastic and inelastic scattering probabilities of electrons on atoms and valence band electrons (derived from REELS spectra) indicated modification of surface charge redistribution, electronic, and optical properties. These modified properties of f-MNPs influenced their biological properties. The surfaces biocompatible for L929 cells showed various cytotoxicity for HeLa cells (10.8-5.3% of cell death), the highest for MNPs functionalized with oxalic acid. The samples exhibiting the largest efficiency possessed smaller surface coverage and thickness of adsorbed molecules layers, the highest content of oxygen and carbon-oxygen functionalizing groups, the highest ratio of lattice O2- and OH- to C sp2 hybridizations on MNP surface, the highest ratio of adsorbed O- and OH- to C sp2 hybridizations on adsorbed molecule layers, the closest electronic and optical properties to Fe3O4, and the lowest degree of admolecule polymerization. This high cytotoxicity was attributed to interaction of cells with a surface, where increased content of oxygen groups, adsorbed O-, and OH- may play the role of additional adsorption and catalytic sites and a large content of adsorbed molecule layers of carboxylic groups facilitating Fenton reaction kinetics leading to cell damage.

Ionic Liquid-Based Electrolytes for Supercapacitor and Supercapattery

Abstract: There is a strong desire to replace or complement aqueous and organic electrolytes by ionic liquids (ILs) in electrochemical energy storage (EES) devices to achieve high operating voltages and hence high energy capacity. ILs are regarded as the inherent and competitive electrolytes since they were introduced to the electrochemical research community because they can overcome many disadvantages of the conventional aqueous and organic electrolytes, such as narrow potential windows, volatility, and flammability. This paper reviews critically the recent literatures of IL-based electrolytes used in supercapacitor, supercapattery, and micro-supercapacitor. Supercapattery is a generic term for various hybrid devices combining the merits of rechargeable battery and supercapacitor and often shows capacitive behavior. Fundamentals of supercapattery are briefly explained with typical examples. Micro-supercapacitor falls in the same scope of supercapacitor and supercapattery and shares the same fundamental concerns besides topology or structure. The future of IL-based electrolytes for the capacitive EES devices are also prospected.

Surface Plasmon Resonance for Biomarker Detection: Advances in Non-invasive Cancer Diagnosis

Abstract: Biomarker-based cancer analysis has great potential to lead to a better understanding of disease at the molecular level and to improve early diagnosis and monitoring. Unlike conventional tissue biopsy, liquid biopsy allows the detection of a large variety of circulating biomarkers, such as microRNA (miRNA), exosomes, circulating tumor DNA (ctDNA), circulating tumor cells (CTCs), and proteins, in an easily accessible and minimally invasive way. In this review, we describe and evaluate the relevance and applicability of surface plasmon resonance (SPR) and localized SPR (LSPR)-based platforms for the detection of different classes of cancer biomarkers in liquid biopsy samples. Firstly, we critically discuss unsolved problems and issues in capturing and analyzing biomarkers. Secondly, we highlight current challenges which need to be resolved in applying SPR biosensors into clinical practice. Then, we mainly focus on applications of SPR-based platforms that process a patient sample aiming to detect and quantify biomarkers as a minimally invasive liquid biopsy tool for cancer patients appearing over the last 5 years. Finally, we describe the analytical performances of selected SPR biosensor assays and their significant advantages in terms of high sensitivity and specificity as well as accuracy and workflow simplicity.

Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns.

Abstract: Computational Chemistry is currently a synergistic assembly between ab initio calculations, simulation, machine learning (ML) and optimization strategies for describing, solving and predicting chemical data and related phenomena. These include accelerated literature searches, analysis and prediction of physical and quantum chemical properties, transition states, chemical structures, chemical reactions, and also new catalysts and drug candidates. The generalization of scalability to larger chemical problems, rather than specialization, is now the main principle for transforming chemical tasks in multiple fronts, for which systematic and cost-effective solutions have benefited from ML approaches, including those based on deep learning (e.g. quantum chemistry, molecular screening, synthetic route design, catalysis, drug discovery). The latter class of ML algorithms is capable of combining raw input into layers of intermediate features, enabling bench-to-bytes designs with the potential to transform several chemical domains. In this review, the most exciting developments concerning the use of ML in a range of different chemical scenarios are described. A range of different chemical problems and respective rationalization, that have hitherto been inaccessible due to the lack of suitable analysis tools, is thus detailed, evidencing the breadth of potential applications of these emerging multidimensional approaches. Focus is given to the models, algorithms and methods proposed to facilitate research on compound design and synthesis, materials design, prediction of binding, molecular activity, and soft matter behavior. The information produced by pairing Chemistry and ML, through data-driven analyses, neural network predictions and monitoring of chemical systems, allows (i) prompting the ability to understand the complexity of chemical data, (ii) streamlining and designing experiments, (ii) discovering new molecular targets and materials, and also (iv) planning or rethinking forthcoming chemical challenges. In fact, optimization engulfs all these tasks directly.

Recent advances in Power-to-X technology for the production of fuels and chemicals

Abstract: Environmental issues related to greenhouse gas emissions are progressively pushing the transition toward fossil-free energy scenario, in which renewable energies such as solar and wind power will unavoidably play a key role. However, for this transition to succeed, significant issues related to renewable energy storage have to be addressed. Power-to-X (PtX) technologies have gained increased attention since they actually convert renewable electricity to chemicals and fuels that can be more easily stored and transported. H2 production through water electrolysis is a promising approach since it leads to the production of a sustainable fuel that can be used directly in hydrogen fuel cells or to reduce carbon dioxide (CO2) in chemicals and fuels compatible with the existing infrastructure for production and transportation. CO2 electrochemical reduction is also an interesting approach, allowing the direct conversion of CO2 into value-added products using renewable electricity. In this review, attention will be given to technologies for sustainable H2 production, focusing on water electrolysis using renewable energy as well as on its remaining challenges for large scale production and integration with other technologies. Furthermore, recent advances on PtX technologies for the production of key chemicals (formic acid, formaldehyde, methanol and methane) and fuels (gasoline, diesel and jet fuel) will also be discussed with focus on two main pathways: CO2 hydrogenation and CO2 electrochemical reduction.

Recent Progress of BODIPY Dyes With Aggregation-Induced Emission.

Abstract: With the development of organic optoelectronic materials and bioimaging technology, to exploit organic luminescent materials with high luminescent efficiency in aggregation-state has become a research hotspot. BODIPYs have become one of the research objects of this kind of material because of their obvious advantages. This review focuses on the design and synthesis of AIE-type BODIPYs, the mechanism of AIE properties and their applications in recent years. Through classification, analysis, and summary, this review aims to explore the structure-activity relationship of AIE-type BODIPYs and to provide ideas for the further design and potential applications of AIE-active fluorescent materials.

Applications of Cucurbiturils in Medicinal Chemistry and Chemical Biology.

Abstract: The supramolecular chemistry of cucurbit[n]urils (CBn) has been rapidly developing to encompass diverse medicinal applications, including drug formulation and delivery, controlled drug release, and sensing for bioanalytical purposes. This is made possible by their unique recognition properties and very low cytotoxicity. In this review, we summarize the host-guest complexation of biologically important molecules with CBn, and highlight their implementation in medicinal chemistry and chemical biology.

A Practical Guide to Surface Kinetic Monte Carlo Simulations

Abstract: This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for various elementary processes. Example KMC models will be presented within the application areas surface diffusion, crystal growth and heterogeneous catalysis, covering both transient and steady-state kinetics as well as the preparation of various initial states of the system. We highlight the sensitivity of KMC models to the elementary processes included, as well as to possible errors in the rate constants. For catalysis models in particular, a recurrent challenge is the occurrence of processes at very different timescales, e.g., fast diffusion processes and slow chemical reactions. We demonstrate how to overcome this timescale disparity problem using recently developed acceleration algorithms. Finally, we will discuss how to account for lateral interactions between the species adsorbed to the lattice, which can play an important role in all application areas covered here.

Secondary-Sphere Effects in Molecular Electrocatalytic CO2 Reduction.

Abstract: The generation of fuels and value-added chemicals from carbon dioxide (CO2) using electrocatalysis is a promising approach to the eventual large-scale utilization of intermittent renewable energy sources. To mediate kinetically and thermodynamically challenging transformations of CO2, early reports of molecular catalysts focused primarily on precious metal centers. However, through careful ligand design, earth-abundant first-row transition metals have also demonstrated activity and selectivity for electrocatalytic CO2 reduction. A particularly effective and promising approach for enhancement of reaction rates and efficiencies of molecular electrocatalysts for CO2 reduction is the modulation of the secondary coordination sphere of the active site. In practice, this has been achieved through the mimicry of enzyme structures: incorporating pendent Bronsted acid/base sites, charged residues, sterically hindered environments, and bimetallic active sites have all proved to be valid strategies for iterative optimization. Herein, the development of secondary-sphere strategies to facilitate rapid and selective CO2 reduction is reviewed with an in-depth examination of the classic [Fe(tetraphenylporphyrin)]+, [Ni(cyclam)]2+, Mn(bpy)(CO)3X, and Re(bpy)(CO)3X (X = solvent or halide) systems, including relevant highlights from other recently developed ligand platforms.

Proteins in Ionic Liquids: Reactions, Applications, and Futures

Abstract: Biopolymer processing and handling is greatly facilitated by the use of ionic liquids, given the increased solubility, and in some cases, structural stability imparted to these molecules. Focussing on proteins, we highlight here not just the key drivers behind protein-ionic liquid interactions that facilitate these functionalities, but address relevant current and potential applications of protein-ionic liquid interactions, including areas of future interest.

Role of Nanotechnology for Design and Development of Cosmeceutical: Application in Makeup and Skin Care

Abstract: Nanotechnology is an innovative area of science that includes the design, characterization, production, and application of materials, devices and systems by controlling shape and size at the nanometer scale (1-100 nm). Nanotechnology incorporation in cosmetic formulation is considered as the hottest and emerging technology available. Cosmetic manufacturers use nanoscale size ingredients to provide better UV protection, deeper skin penetration, long-lasting effects, increased color, finish quality, and many more. Micellar nanoparticles is one of the latest field applied in cosmetic products that becoming trending and widely commercialized in local and international markets. The ability of nanoemulsion system to form small micellar nanoparticles size with high surface area allowing to effectiveness of bioactive component transport onto the skin. Oil in water nanoemulsion is playing a major role as effective formulation in cosmetics such as make-up remover, facial cleanser, anti-aging lotion, sun-screens, and other water-based cosmetic formulations. The objective of this review is to critically discuss the properties, advantageous, and mechanism of micellar nanoparticles formation in nanoemulsion system. Therefore, present article introduce and discuss the specific benefits of nanoemulsion system in forming micellar nanoparticles for cosmetic formulation which become major factors for further development of micellar-based cosmetic segments.

Improving the Performance of Dye-Sensitized Solar Cells

Abstract: Dye-sensitized solar cells have been investigated intensively during the last three decades. Nevertheless, there are still many aspects to be explored to further improve their performance. Dye mole ...

Injectable Hydrogels for Localized Cancer Therapy

Abstract: Traditional intravenous chemotherapy is relative to many systemic side effects, including myelosuppression, liver or kidney dysfunction, and neurotoxicity. As an alternative method, the injectable hydrogel can efficiently avoid these problems by releasing drugs topically at the tumor site. With advantages of localized drug toxicity in the tumor site, proper injectable hydrogel as the drug delivery system has become a research hotspot. Based on different types and stages of cancer, a variety of hydrogel drug delivery systems were developed, including thermosensitive, pH-sensitive, photosensitive, and dual-sensitive hydrogel. In this review, the latest developments of these hydrogels and related drug delivery systems were summarized. In summary, our increasing knowledge of injectable hydrogel for localized cancer therapy ensures us that it is a more durable and effective approach than traditional chemotherapy. Smart release system reacting to different stimuli at different time according to the micro-environment changes in the tumor site is a promising tendency for further studies.