Critical Physicochemical Properties Research Articles

Development and Characterization of Lyophilized Chondroitin Sulfate-Loaded Solid Lipid Nanoparticles: Encapsulation Efficiency and Stability.

This study explores the development and characterization of lyophilized chondroitin sulfate (CHON)-loaded solid lipid nanoparticles (SLN) as an innovative platform for advanced drug delivery. Background/Objectives: Solid lipid nanoparticles are increasingly recognized for their biocompatibility, their ability to encapsulate diverse compounds, their capacity to enhance drug stability, their bioavailability, and their therapeutic efficacy. Methods: CHON, a naturally occurring glycosaminoglycan with anti-inflammatory and regenerative properties, was integrated into SLN formulations using the hot microemulsion technique. Two formulations (SLN-1 and SLN-2) were produced and optimized by evaluating critical physicochemical properties such as particle size, zeta potential, encapsulation efficiency (EE%), and stability. The lyophilization process, with the addition of various cryoprotectants, revealed trehalose to be the most effective agent in maintaining nanoparticle integrity and functional properties. Results: Morphological analyses using transmission electron microscopy (TEM) and atomic force microscopy (AFM) confirmed the dimensions of the nanoscales and their structural uniformity. Differential scanning calorimetry (DSC) and X-ray diffraction (XRD) revealed minimal excipient interaction with CHON, ensuring formulation stability. Stability studies under different environmental conditions highlighted that SLN-2 is the most stable formulation, maintaining superior encapsulation efficiency (≥88%) and particle size consistency over time. Conclusions: These findings underscore the potential of CHON-loaded SLNs as promising candidates for targeted, sustained-release therapies in the treatment of inflammatory and degenerative diseases.

Accurately predicting optimal conditions for microorganism proteins through geometric graph learning and language model

Proteins derived from microorganisms that survive in the harshest environments on Earth have stable activity under extreme conditions, providing rich resources for industrial applications and enzyme engineering. Due to the time-consuming nature of experimental determinations, it is imperative to develop computational models for fast and accurate prediction of protein optimal conditions. Previous studies were limited by the scarcity of data and the neglect of protein structures. To solve these problems, we constructed an up-to-date dataset with 175,905 non-redundant proteins and proposed a new model GeoPoc based on geometric graph learning for the protein optimal temperature, pH, and salt concentration prediction. GeoPoc leverages protein structures and sequence embeddings extracted from pre-trained language model, and further employs a geometric graph transformer network to capture the sequence and spatial information. We first focused on in-house validation for optimal temperature prediction for robustness assessment, and achieved a PCC of 0.78. The algorithm is further confirmed in an independent test set, where GeoPoc surpasses the state-of-the-art method by 2.3% in AUC. Additionally, GeoPoc was extended to pH and salt concentration prediction, and obtained AUC scores of 0.78 and 0.77, respectively. Through further interpretable analysis, GeoPoc elucidates the critical physicochemical properties that contribute to enhancing protein thermostability.

High-Throughput Microarray Approaches for Predicting the Stability of Drug-Polymer Solid Dispersions.

Amorphous solid dispersions (ASDs) offer a well-recognized strategy to improve the effective solubility and, hence, bioavailability of poorly soluble drugs. In this study, we developed an extensive library of a significant number of solid dispersion formulations using a library of chemically diverse drugs combined with a water-soluble polymer (polyvinylpyrrolidone vinyl acetate, PVPVA) at different loadings. These formulations were printed as microarrays of solid dispersion formulations, utilizing minimal material amounts (nanograms). They were subjected to a six-month stability study under accelerated conditions (40 °C and 75% relative humidity). Physical stability outcomes varied significantly among the different drug-polymer combinations, with stability ranging from immediate drug crystallization to several days of stability. The comprehensive data set obtained from this high-throughput screening was used to construct multiple linear regression models to correlate the stability of ASDs with the physicochemical properties of the used Active Pharmaceutical Ingredients (APIs). Our findings reveal that increased stability of ASDs is associated with a lower number of hydrogen bond acceptors alongside a higher overall count of heteroatoms and oxygen atoms in the drug molecules. This suggests that, while heteroatoms and oxygen are abundant, their role as hydrogen bond acceptors is limited due to their specific chemical environments, contributing to overall stability. Additionally, drugs with lower melting points formed more stable ASDs within the polymer matrix. This study, hence, highlights the importance of minimizing repulsive drug-polymer interactions to yield a physically stable ASD. The developed models, validated through Leave-One-Out Cross-Validation, demonstrated good predictability of stability trends. Hence, the high-throughput 2D inkjet printing technique that was used to manufacture the microarrays proved valuable for assessing drug-polymer crystallization onset risks and predicting stability outcomes. In conclusion, this study demonstrates a novel approach to solid dispersion formulation physical stability screening, enhancing efficiency, minimizing material requirements, and expanding the range of samples evaluated. Our findings provide insights into the critical physicochemical properties influencing ASD stability, offering a significant advancement in developing stable ASDs.

Fractal configurations of zigzag hexagonal type coronoid molecules: Graph-theoretical modeling and its impact on physicochemical behavior

Abstract Coronene, a benzenoid compound, holds significant potential for applications in diverse fields, including organic chemistry, materials science, and pharmaceuticals. This study focuses on the structural analysis of Zigzag Hexagonal Coronene Fractal (ZHCF), a unique molecular configuration with significant implications for materials science and nanotechnology. Utilizing topological indices across two-dimensional chemical structure networks, we evaluate critical physicochemical properties of these molecules. Analytical expressions for a wide range of connection number-based topological descriptors are derived, enabling the prediction of properties such as entropy, enthalpy of vaporization, boiling point, and the acentric factor. The use of these mathematical tools provides a deeper understanding of the molecular connectivity and distribution patterns within the ZHCF framework, revealing insights into its stability and potential functionality. The results demonstrate how these indices can effectively capture the structural nuances of complex molecular graphs, aiding in the rational design of advanced nanomaterials with improved optical and electronic properties. This research not only showcases the predictive power of topological descriptors but also highlights the potential applications of coronoid-based structures in creating high-performance materials for various technological and scientific advancements. The findings pave the way for future exploration of coronoid structures in developing innovative solutions across diverse fields.

Mechanical strength, hydration products, and microstructure of waste-derived composite-activated cementitious materials by varying titanium gypsum phase composition

The high carbon footprint of commercial chemical activators has hindered the industrial application of alkali-activated cementitious materials as a substitute for Portland cement, leading to substantial pollution and carbon emissions. This study aims to investigate the effect of the Titanium Gypsum (TiG) phase composition on the mechanical strength, hydration products, and microstructure of Red Mud (RM)-Granulated Blast Furnace Slag (GBFS)-based waste-derived composite-activated cementitious Materials (GRGM). The properties were characterized through flexural and compressive strength measurements, XRD, FTIR, TG-DTG, MIP, and SEM-EDS. The results revealed that GRGM mortars, prepared by combining dihydrate gypsum and hemihydrate gypsum in specific proportions as a waste-derived sulphate activator, exhibited flexural and compressive strengths of 8.9 MPa and 56.5 MPa at 28 d, respectively. It was observed that the presence of hemihydrate gypsum played a crucial role in promoting the transformation of C(N)-A-S-H gel to C-S-H gel, enhancing the growth of ettringite and influencing its degree of polymerization. A hemihydrate gypsum content of at least 15 % significantly accelerated this transformation process, resulting in a broader range of hydration products. This diversification ultimately led to the densification of the pore structure in GRGM paste, thereby improving the mechanical strength of the specimens. Additionally, a hemihydrate gypsum content of less than 15 % resulted in a significant reduction in mechanical strength. Furthermore, the production energy consumption of GRGM was calculated to be 89.388 MJ/t, much lower than the energy consumption and carbon emissions typically associated with cement manufacturing. This paper elucidates the mechanisms by which various single-phase and double-phase waste-derived sulphate activators influence several critical physicochemical properties of waste-derived composite-activated cementitious materials. The study further explores the potential of TiG as a waste-derived activator for the design of waste-derived composite-activated cementitious materials, thereby strengthening the theoretical framework supporting their applications.

Electron beam irradiation shortened the processing cycle of Chinese solo-bulb black garlic: Changes in critical physicochemical properties

Electron beam irradiation (EBI) was used to pretreat the solo-bulb fresh garlic (SBFG) to shorten the production cycle of solo-bulb black garlic (SBBG). The critical physicochemical indicators were analyzed and compared between EBI pretreated and commercial SBBG in this study. The results showed that EBI pretreatment significantly accelerated the browning reactions by destroying the cell structure of SBFG, and obviously shortened the production cycle of SBBG to 9 days. The total acid (TA), total polyphenol (TP), and total flavonoid (TF) contents in the EBI pretreated SBBG were all obviously increased compared with those of the control without EBI pretreatment, which were beneficial to improving the quality of SBBG. Meanwhile, the 5-hydroxymethyl-2-furaldehyde (5-HMF) and acrylamide contents as potentially harmful substances to human health were also significantly increased within the safe levels. The alliin content was more affected by the EBI pretreatment than other amino acids in SBBG as the irradiation dose exceeded 6 kGy. These results indicate that EBI pretreatment can be an alternative technology to improve the production efficiency of SBBG and apply in industrial production.

Recent Applications of PLGA in Drug Delivery Systems.

Poly(lactic-co-glycolic acid) (PLGA) is a widely used biodegradable and biocompatible copolymer in drug delivery systems (DDSs). In this article, we highlight the critical physicochemical properties of PLGA, including its molecular weight, intrinsic viscosity, monomer ratio, blockiness, and end caps, that significantly influence drug release profiles and degradation times. This review also covers the extensive literature on the application of PLGA in delivering small-molecule drugs, proteins, peptides, antibiotics, and antiviral drugs. Furthermore, we discuss the role of PLGA-based DDSs in the treating various diseases, including cancer, neurological disorders, pain, and inflammation. The incorporation of drugs into PLGA nanoparticles and microspheres has been shown to enhance their therapeutic efficacy, reduce toxicity, and improve patient compliance. Overall, PLGA-based DDSs holds great promise for the advancement of the treatment and management of multiple chronic conditions.

Development and characterization of a first-in-class adjustable-dose gene therapy system

IntroductionDespite significant potential, gene therapy has been relegated to the treatment of rare diseases, due in part to an inability to adjust dosage following initial administration. Other significant constraints include cost, specificity, antigenicity, and systemic toxicity of current generation technologies. To overcome these challenges, we developed a first-in-class adjustable-dose gene therapy system, with optimized biocompatibility, localization, durability, and cost. MethodsA lipid nanoparticle (LNP) delivery system was developed and characterized by dynamic light scattering for size, zeta potential, and polydispersity. Cytocompatibility and transfection efficiency were optimized in vitro using primary human adipocytes and preadipocytes. Durability, immunogenicity, and adjustment of expression were evaluated in C57BL/6 and B6 albino mice using in vivo bioluminescence imaging. Biodistribution was assessed by qPCR and immunohistochemistry; therapeutic protein expression was quantified by ELISA. ResultsFollowing LNP optimization, in vitro transfection efficiency of primary human adipocytes reached 81.3 % ± 8.3 % without compromising cytocompatibility. Critical physico-chemical properties of the system (size, zeta potential, polydispersity) remained stable over a broad range of genetic cassette sizes (1,871–6,203 bp). Durable expression was observed in vivo over 6 months, localizing to subcutaneous adipose tissues at the injection site with no detectable transgene in the liver, heart, spleen, or kidney. Gene expression was adjustable using several physical and pharmacological approaches, including cryolipolysis, focused ultrasound, and pharmacologically inducible apoptosis. The ability of transfected adipocytes to express therapeutic transgenes ranging from peptides to antibodies, at potentially clinically relevant levels, was confirmed in vitro and in vivo. ConclusionWe report the development of a novel, low-cost therapeutic platform, designed to enable the replacement of subcutaneously administered protein treatments with a single-injection, adjustable-dose gene therapy.

Development and characterization of a novel bigel system based on candelilla wax oleogel and guar gum hydrogel for heat-triggered release properties

This study introduces an innovative approach for the encapsulation and heat-triggered release of natural pigment, paprika oleoresin (PO) as a model pigment, by formulating oleogel-in-hydrogel bigels incorporating candelilla wax (CW). By varying the CW concentrations, the impact on the critical physicochemical properties of bigels was investigated. Increasing CW concentration from 2 to 8% elevated the sol-gel transition temperature (Tg) of the oleogels significantly, ranging from 45.83 ± 0.83 to 61.38 ± 0.51 °C (p < 0.05). Across all CW concentrations, high encapsulation efficiency over 95% was consistently observed. Conversely, reducing CW concentration increased droplet size within the bigels, varying from 13.19 ± 2.97 to 2.97 ± 0.60 μm (p < 0.05). Notably, these bigels exhibited distinct heat-triggered pigment release characteristics. In specific, the amount of released PO decreased with increased CW concentration, resulting in a lower ΔE* value. Correlation analysis highlighted CW's positive correlation with the Tg of the oleogel and bigel lightness, and its negative correlation with droplet size, cumulative pigment release content, release rate constant, redness, yellowness, and ΔE* of the bigel. These results indicate that controlling pigment release through CW-based bigels with thermoresponsive properties can enhance color stability and preserve the integrity of pigment during heat processing. This novel bigel system with heat-triggered release properties holds promise for wider application in the food industry. Overall, it addresses the critical need to stabilize and precisely regulate natural pigment release, which is important for both product quality and consumer satisfaction in the food industry.

Biochar‐based catalysts derived from biomass waste: production, characterization, and application for liquid biofuel synthesis

AbstractAmong the feasible options for valorizing lignocellulosic biomass into value‐added products, biochar is considered to be extremely appealing and it could be applied easily in several established thermochemical processes. Biochar possesses a large surface area due to its porous nature, which permits easy use in various applications, including catalytic biofuel production. This work summarizes research on biochar generation processes, its critical physicochemical properties, and factors that influence them. Important studies adopting biochar catalysts for liquid biofuel production are critically reviewed, and the reaction mechanisms and biofuel yield are analyzed. Finally, challenges in the use of biochar‐based catalysts for biofuel production are presented, together with possible solutions. In general, this current work aims to provide the critical characteristics of biochar as a potential catalyst to biofuel synthesis toward sustainable bioenergy production.

Synergistic effect of organic matter-floc size-bound water and multifactorial quantitative model of optimal reagent demand in sewage sludge conditioning process prior to dewatering

The high amount of densely hydrated organic substance present in sewage sludge impedes its filterability, thus restricting sludge disposal. Although chemical conditioning can facilitate filtration, the diverse sludge properties complicate the quantitative control of conditioning process. Investigating how to accurately quantify the optimal reagent demand (ORD) based on the critical physicochemical properties of the target sludge is an effective way to address the current issue. This study focused on the sewage and stockpiled sludge with varying properties, and their ORD under different chemical conditioning. The results showed that organic content, floc size, and bound water synergistically influenced conditioning process. The quantitative models were established between their coupling indicators and ORD, with coupling indicators including the ratio of organic content to floc size, the ratio of flow viscosity to floc size, and the ratio of the product of organic content and bound water to floc size. The linear correlation of the coupling indicator with ORD was higher than that of the traditional single-factor indicator. Furthermore, the inherent filterability of the sludge was somewhat separate from the adjustability of its filtration. A “dual-system” impact model was proposed to characterized the conditioning and filtration processes. These results provide theoretical guidance for the quantitative regulation of conditioning and filtration processes of sludge with complex characteristics.

Influences of long-duration NO exposure on CO2 adsorption on coals: insights into oxy-coal burning flue gas storage in coal reservoirs

ABSTRACT Introducing oxy-coal burning flue gas into coal reservoirs has the advantages of mitigating emissions of CO2, NO x , and SO2, and producing in-situ coalbed methane (CBM). Given the characteristics of the geologic time scale for fluid sequestration, the long-duration NO exposure was conducted for various ranks of coal matrices to access the potential impacts of NO exposure on CO2 storage. Afterwards, the changes in critical physico-chemical properties and adsorbability of various ranks of coal matrices to CO2 because of long-duration NO exposure were revealed. Finally, the implications to implement oxy-coal burning flue gas sequestration in unmineable coal reservoirs with CBM production were indicated. The results demonstrate that the long-duration interaction with NO reduces the number of micro- and meso-pores of various ranks of coals, especially those with diametres below 4.00 nm. Moreover, the long-duration NO exposure reduces the oxygen-containing functional groups while significantly increasing the amine/amide-N for all the coals. The aforementioned alterations in the surface chemistry property imply that the coal matrix is capable of chemically adsorbing NO, thereby achieving its stable storage in target coal reservoirs. Given the electron donor–acceptor interactions between amine/amide-N and CO2, the NO exposure can elevate the CO2 storage capability of various ranks of coals under typical reservoir temperature and pressure. In summary, introducing oxy-coal burning flue gas into coal reservoirs is capable of stably storing critical gaseous pollutants and simultaneously enhancing the CO2 storage potential of coal reservoirs, thereby updating the existing oxy-coal burning technology and CO2 sequestration in unmineable coal reservoirs with the enhanced CBM recovery technology.

Fabrication and Evaluation of Porous dECM/PCL Scaffolds for Bone Tissue Engineering.

Porous scaffolds play a crucial role in bone tissue regeneration and have been extensively investigated in this field. By incorporating a decellularized extracellular matrix (dECM) onto tissue-engineered scaffolds, bone regeneration can be enhanced by replicating the molecular complexity of native bone tissue. However, the exploration of porous scaffolds with anisotropic channels and the effects of dECM on these scaffolds for bone cells and mineral deposition remains limited. To address this gap, we developed a porous polycaprolactone (PCL) scaffold with anisotropic channels and functionalized it with dECM to capture the critical physicochemical properties of native bone tissue, promoting osteoblast cells' proliferation, differentiation, biomineralization, and osteogenesis. Our results demonstrated the successful fabrication of porous dECM/PCL scaffolds with multiple channel sizes for bone regeneration. The incorporation of 100 μm grid-based channels facilitated improved nutrient and oxygen infiltration, while the porous structure created using 30 mg/mL of sodium chloride significantly enhanced the cells' attachment and proliferation. Notably, the mechanical properties of the scaffolds closely resembled those of human bone tissue. Furthermore, compared with pure PCL scaffolds, the presence of dECM on the scaffolds substantially enhanced the proliferation and differentiation of bone marrow stem cells. Moreover, dECM significantly increased mineral deposition on the scaffold. Overall, the dECM/PCL scaffold holds significant potential as an alternative bone graft substitute for repairing bone injuries.

Injectable fillers: current status, physicochemical properties, function mechanism, and perspectives.

With the increasing understanding of the aging process and growing desire for minimally invasive treatments, injectable fillers have great potential for correcting and rejuvenating facial wrinkles/folds and contouring the face. However, considering the increasing availability of multiple soft tissue fillers, it is important to understand their inherent biophysical features and specific mechanism. Thus, in this review, we aim to provide an update on the current injectable filler products and analyze and compare their critical physicochemical properties and function mechanisms for volume-filling. Additionally, future trends and development processes for injectable fillers are also proposed.

Characterization Challenges of Self-Assembled Polymer-SPIONs Nanoparticles: Benefits of Orthogonal Methods.

Size and zeta potential are critical physicochemical properties of nanoparticles (NPs), influencing their biological activity and safety profile. These are essential for further industrial upscale and clinical success. However, the characterization of polydisperse, non-spherical NPs is a challenge for traditional characterization techniques (ex., dynamic light scattering (DLS)). In this paper, superparamagnetic iron oxide nanoparticles (SPIONs) were coated with polyvinyl alcohol (PVAL) exhibiting different terminal groups at their surface, either hydroxyl (OH), carboxyl (COOH) or amino (NH2) end groups. Size, zeta potential and concentration were characterized by orthogonal methods, namely, batch DLS, nanoparticle tracking analysis (NTA), tunable resistive pulse sensing (TRPS), transmission electron microscopy (TEM), asymmetric flow field flow fractionation (AF4) coupled to multi-angle light scattering (MALS), UV-Visible and online DLS. Finally, coated SPIONs were incubated with albumin, and size changes were monitored by AF4-MALS-UV-DLS. NTA showed the biggest mean sizes, even though DLS PVAL-COOH SPION graphs presented aggregates in the micrometer range. TRPS detected more NPs in suspension than NTA. Finally, AF4-MALS-UV-DLS could successfully resolve the different sizes of the coated SPION suspensions. The results highlight the importance of combining techniques with different principles for NPs characterization. The advantages and limitations of each method are discussed here.

Characterization and in vitro release of minocycline hydrochloride microspheres prepared via coacervation

Coacervation is a commonly used method for protein and peptide drug microencapsulation using biodegradable or bioresorbable polymers. However, there is a lack of literature focused on microencapsulation of small molecule drugs using coacervation techniques. In addition, the apparatus used for this microencapsulation method has not been well-described. The objectives of the present work were to: (1) establish a reliable apparatus for coacervation microencapsulation; (2) investigate the impact of the viscosity of the silicone oil used in processing on microsphere performance; and (3) develop a reproducible in vitro release testing method for minocycline hydrochloride microspheres. Minocycline hydrochloride was chosen as the model drug and two compositionally equivalent microsphere formulations were prepared via coacervation using an in-house designed glass vessel assembly with a novel in-house customized paddle to achieve a relatively homogeneous particle size distribution. The critical physicochemical properties including drug loading, particle size, and morphology of the prepared microspheres and the commercial microspheres product (Arestin) were determined. In vitro release testing of the prepared microspheres as well as of Arestin was performed using a sample-and-separate method. The method showed good reproducibility and discriminatory ability. The physicochemical properties (such as particle size) as well as the in vitro release characteristics of the prepared microspheres were determined to be sensitive to the viscosity of the silicone oil used in coacervation processing. The silicone oil with higher viscosity (1000 cSt) used during the coacervation process resulted in smaller particle sized microspheres and consequently caused a higher initial burst release. Whereas, the silicone oil with lower viscosity resulted in larger sized microspheres with low burst release and a slower drug release rate.

Biomass-Based Silicon and Carbon for Lithium-Ion Battery Anodes.

Lithium-ion batteries (LIBs) are the most preferred energy storage devices today for many high-performance applications. Recently, concerns about global warming and climate change have increased the need and requirements for LIBs used in electric vehicles, and thus more advanced technologies and materials are urgently needed. Among the anode materials under development, silicon (Si) has been considered the most promising anode candidate for the next generation LIBs to replace the widely used graphite. Si cannot be used as such as the electrode of LIB, and thus, carbon is commonly used to realize the applicability of Si in LIBs. Typically, this means forming a-Si/carbon composite (Si/C). One of the main challenges in the industrial development of high-performance LIBs is to exploit low-cost, environmentally benign, sustainable, and renewable chemicals and materials. In this regard, bio-based Si and carbon are favorable to address the challenge assuming that the performance of the LIB anode is not compromised. The present review paper focuses on the development of Si and carbon anodes derived from various types of biogenic sources, particularly from plant-derived biomass resources. An overview of the biomass precursors, process/extraction methods for producing Si and carbon, the critical physicochemical properties influencing the lithium storage in LIBs, and how they affect the electrochemical performance are highlighted. The review paper also discusses the current research challenges and prospects of biomass-derived materials in developing advanced battery materials.

Biheterocyclic Coumarins: A Simple Yet Versatile Resource for Futuristic Design and Applications in Bio-molecular and Material Chemistry

Abstract: Coumarin derivatives occur widely in nature and are a part of both traditional and modern advancements in synthesis and application. To date, thousands of coumarin derivatives have been synthesized in lab or isolated from plant and marine life. These are essentially 2- pyrone core fused with a benzene ring and belong to the family of aromatic oxygen heterocycles. Coumarin in conjugation with various other heterocyclic systems has provided a robust framework for tuning the properties associated with the parent structure. The frequency of reports has increased for these biheterocyclic systems from the mid twentieth century. Biheterocyclic coumarins have also attracted the attention of many organic and pharmaceutical chemists as these systems serve as useful synthetic intermediates in the synthesis of analogs of existing drugs. Their application in the design of effective organocatalysts and chemosensors has further extended their versatility. Coumarin biheterocyclic core is utilized in the rational design and tuning of complex molecular entities in molecular recognition, analytical and material chemistry. This review highlights the advancements in the synthesis and applications of coumarin-linked nitrogen, oxygen, and sulfur heterocycles. It also provides an account of five-, six-, and seven-membered heterocyclic rings linked to coumarin core. Critical physicochemical properties coupled with their application will make this review useful for synthetic chemists and drug discovery labs. A comprehensive spectrum of literature in this review will facilitate further development of biheterocycles along with their promising applications in the future.

A novel sequence-based predictor for identifying and characterizing thermophilic proteins using estimated propensity scores of dipeptides

Owing to their ability to maintain a thermodynamically stable fold at extremely high temperatures, thermophilic proteins (TTPs) play a critical role in basic research and a variety of applications in the food industry. As a result, the development of computation models for rapidly and accurately identifying novel TTPs from a large number of uncharacterized protein sequences is desirable. In spite of existing computational models that have already been developed for characterizing thermophilic proteins, their performance and interpretability remain unsatisfactory. We present a novel sequence-based thermophilic protein predictor, termed SCMTPP, for improving model predictability and interpretability. First, an up-to-date and high-quality dataset consisting of 1853 TPPs and 3233 non-TPPs was compiled from published literature. Second, the SCMTPP predictor was created by combining the scoring card method (SCM) with estimated propensity scores of g-gap dipeptides. Benchmarking experiments revealed that SCMTPP had a cross-validation accuracy of 0.883, which was comparable to that of a support vector machine-based predictor (0.906–0.910) and 2–17% higher than that of commonly used machine learning models. Furthermore, SCMTPP outperformed the state-of-the-art approach (ThermoPred) on the independent test dataset, with accuracy and MCC of 0.865 and 0.731, respectively. Finally, the SCMTPP-derived propensity scores were used to elucidate the critical physicochemical properties for protein thermostability enhancement. In terms of interpretability and generalizability, comparative results showed that SCMTPP was effective for identifying and characterizing TPPs. We had implemented the proposed predictor as a user-friendly online web server at http://pmlabstack.pythonanywhere.com/SCMTPP in order to allow easy access to the model. SCMTPP is expected to be a powerful tool for facilitating community-wide efforts to identify TPPs on a large scale and guiding experimental characterization of TPPs.

Recent Advances on Cellulose Nanocrystals and Their Derivatives.

Nanocellulose, typically cellulose nanocrystals (CNCs), has excellent properties and is widely used. In particular, CNC has a small dimension, high chemical reactivity, and high sustainability, which makes it an excellent candidate as a starting material to be converted into nanocellulose derivatives. Chemical modification is essential for obtaining the desired products; the modifications create different functional attachment levels and generate novel microstructures. Recent advances on nanocellulose derivatives have not yet been reviewed and evaluated for the last five years. Nanocellulose derivative materials are being used in a wide variety of high-quality functional applications. To meet these requirements, it is essential for researchers to fully understand CNCs and derivative materials, precisely their characteristics, synthesis methods, and chemical modification approaches. This paper discusses CNC and its derivatives concerning the structural characteristics, performance, and synthesis methods, comparing the pros and cons of these chemical modification approaches reported in recent years. This review also discusses the critical physicochemical properties of CNC derivative products, including solubility, wetting performance, and associated impacts on properties. Lastly, this paper also comments on the bottlenecks of nanocellulose derivatives in various applications and briefly discusses their future research direction.