Prediction of Cytochrome P450 Substrates Using the Explainable Multitask Deep Learning Models.

Cytochromes P450 (P450s or CYPs) are the most important phase I metabolic enzymes in the human body and are responsible for metabolizing ∼75% of the clinically used drugs. P450-mediated metabolism is also closely associated with the formation of toxic metabolites and drug-drug interactions. Therefore, it is of high importance to predict if a compound is the substrate of a given P450 in the early stage of drug development. In this study, we built the multitask learning models to simultaneously predict the substrates of five major drug-metabolizing P450 enzymes, namely, CYP3A4, 2C9, 2C19, 2D6, and 1A2, based on the collected substrate data sets. Compared to the single-task model and conventional machine learning models, the multitask fingerprints and graph neural networks model achieved superior performance with the average AUC values of 90.8% on the test set. Notably, the multitask model demonstrated its good performance on the small amount of substrate data sets such as CYP1A2, 2C9, and 2C19. In addition, the Shapley additive explanation and the attention mechanism were used to reveal specific substructures associated with P450 substrates, which were further confirmed and complemented by the substructure mining tool and the literature.

Au Cluster-Nanoparticle Dual Coupling for Photocatalytic CO2 Conversion.

CO2-selective photoreduction to value-added products is ideal, but its practical application suffers from weak photogenerated carrier separation and insufficient multielectron transport. Herein, we constructed the tricomponent AuNPs@SnO2-AuNCs hybrid by decorating Au nanoclusters (AuNCs) on the Au nanoparticle (AuNPs)@SnO2 core-shell structure. AuNC-NP dual coupling endowed AuNPs@SnO2-AuNCs with an excellent CO yield of 64.8 µmol g-1 h-1 during CO2 photoreduction, which was higher than the role of separate application of AuNCs (25.3 µmol g-1 h-1) and AuNPs (16.0 µmol g-1 h-1). It was mainly attributed that the coaction of AuNPs and AuNCs not only enhanced the visible light absorption capacity but also improved the photogenerated carrier separation/migration. As a result, the electron-rich AuNCs induced from plasmonic AuNPs and photoexcited SnO2 promoted the photocatalytic CO2-to-CO performance. This work provides a new perspective to design multicomponent photocatalysts for highly efficient CO2 conversion.

Low-Energy Photons Dual Harvest for Photocatalytic Hydrogen Evolution: Bimodal Surface Plasma Resonance Related Synergism of Upconversion and Pyroelectricity.

Utilization of low-energy photons for efficient photocatalysis remains a challenging pursuit. Herein, a strategy is reported to boost the photocatalytic performance, by promoting low-energy photons dual harvest through bimodal surface plasmon resonance (SPR)-enhanced synergistically upconversion and pyroelectricity. It is achieved by introducing triplet-triplet annihilation upconversion (TTA-UC) materials and plasmonic material (Au nanorods, AuNRs) into composite fibers composed of pyroelectric substrate (poly(vinylidene fluoride)) and photocatalyst Cd0.5 Zn0.5 S. Interestingly, the dual combination of TTA-UC and AuNRs SPR in the presence of polyvinylidene fluoride substrate with pyroelectric property promotes the photocatalytic hydrogen evolution performance by 2.88 folds with the highest average apparent quantum yield of 7.0% under the low-energy light (λ > 475 nm), which far outweighs the role of separate application of TTA-UC (34%) and AuNRs SPR (76%). The presence of pyroelectricity plays an important role in the built-in electric field as well as the accordingly photogenerated carrier behavior in the composite photocatalytic materials, and the pyroelectricity can be affected by AuNRs with different morphologies, which is proved by the Kelvin probe force microscopy and photocurrent data. This work provides a new avenue for fully utilizing low-energy photons in the solar spectrum for improving photocatalytic performance.

Analysis of sagittal spinal alignment at the adolescent age: for furniture design.

Knowledge of the parameters of the human spine is essential in designing ergonomic furniture. The purpose of this study was to evaluate spinal alignment in adolescents of various ages. The lengths, curvatures, and concave-convex spacings of the spine were investigated in 268 participants aged 9-18 years. Ten ages were classified, and the rate of increase of parameters was calculated for each age and age group. The results showed that spinal parameters, except for cervical lordosis, increased with age. Adolescents were classified as 9-10, 11-12, 13-15, and 16-18 years old. A rapid increment of lengths and concave-convex spacings occurred at ages 13-15, while that of curvatures occurred at ages 16-18. Spinal parameters differed significantly among the age groups (p < 0.05). Concave-convex spacings reflected differences in the spine more clearly than the other parameters. This study suggests the necessity of designing spine-related furniture based on spinal parameters, thus providing adaptive support for the adolescent spine, particularly the lumbar spine. Practitioner summary: This study examined spinal lengths, curvatures, and concave-convex spacings in adolescents aged 9-8 years and then divided them into four age groups. Concave-convex spacings effectively reflected spinal differences between age groups, particularly the lumbar spine. These results can inform the ergonomic design of spine-related furniture.HIGHLIGHTSSpinal parameters increased progressively between 9 and 18 years. Regression analysis showed good linear correlations between TK, LL, SK, TS, and LS with age.Age classification of adolescents was Group I (9-10 years), Group II (11-12 years), Group III (13-15 years), and Group IV (16-18 years). The rapid increment of lengths and concave-convex spacings were in Group III while that of curvatures were in Group IV.Concave-convex spacings were vital parameters to evaluate the global balance of the spine.The lumbar spine is an essential segment for characterizing spinal alignment.

Enhancement of fluorescent emission in photonic crystal film and application in photocatalysis.

Fluorescent photonic crystal films composed of monodisperse NaYF4:15Yb,0.5Tm@SiO2 (where 15 and 0.5 represent the mole percentage of reactants) core-shell spheres were successfully fabricated and applied in photocatalysis. The core-shell spheres were prepared using a modified Stober method, and fluorescent photonic crystal films were fabricated via a simple self-assembly method. The morphologies, structures and upconversion fluorescent properties of the fluorescent photonic crystal films with different photonic band gaps were characterized. Moreover, their photocatalytic capability in decomposing rhodamine B using near-infrared light was studied. Results indicate that the band edge effect plays a critical role in the enhancement of short wave emission intensity of fluorescent photonic crystal films. Specifically, in comparison to the reference sample without a band edge effect, the 363 nm emission intensity was enhanced by 5.97 times, while the percentage of UV upconversion emission was improved by 6.23%. In addition, the 451 nm emission intensity was enhanced by 5.81 times, and the percentage of visible upconversion emission was improved by 8.88%. Furthermore, fluorescent photonic crystal films with enhanced short wave emission exhibited great photocatalytic performance in the degradation of rhodamine B aqueous solutions under near-infrared light.

Harnessing Near-Infrared Light for Highly Efficient Photocatalysis.

Near-infrared (NIR) light, accounting for approximately 50% of solar light, cannot directly excite photocatalytic reactions due to its lower energy, which severely restricts the photocatalytic solar energy conversion efficiency and hinders the application of photocatalysis. To overcome this dilemma, some viable strategies have been proposed to harness NIR light for enhancing photocatalytic performance based on material structure, composition, and function designs, and obvious progresses have been witnessed. In this review, the basic principles and representative advances in photocatalyst heterojunction designs (including p-n junctions, S-scheme, Z-scheme, and type-ІІ heterojunctions), photocatalyst composition and function designs (such as preparing rare earth element doped upconversion photocatalysts, rare earth upconversion photocatalytic hybrids and triplet-triplet annihilation upconversion photocatalytic composites), and photothermal-photocatalytic bifunction designs for NIR light utilization are exclusively scrutinized. Meanwhile, the applications of the above-mentioned NIR responsive photocatalyst composites in energy and environmental fields are summarized. Importantly, the challenges and outlooks in the field of NIR light harnessing for efficient photocatalysis are proposed, which may provide theoretical and experimental guidance to those working in solar energy conversion and utilization and other related fields.

Advancing Chlorophyll Photostability: Dual Physicochemical Protection via Ce-Doped Hydrotalcite Organic-Inorganic Hybrid Pigments.

In pursuit of enhancing the photostability of chlorophyll, a novel organic-inorganic hybrid pigment has been synthesized via a supramolecular intercalation assembly method, incorporating cerium-ion-doped hydrotalcite as the host matrix and chlorophyll as the intercalated guest molecule. This innovative pigment amalgamates the vivid coloration properties of organic dyes with the robust stability characteristic of inorganic substances. Determined from the detailed investigation of the structural evolution of chlorophyll during photodegradation, the dual physicochemical protection mechanism is critical to the advancement of chlorophyll photostability. It leverages the oxygen barrier attributes of the hydrotalcite's laminate structure and the ultraviolet light absorption and scattering capabilities of CeO2 nanoparticles formed in situ. Furthermore, Ce-doping introduces a redox cycle between Ce4+ and Ce3+ ions, which serves as a chemical defense by neutralizing reactive oxygen species that emerge during chlorophyll degradation. This multifaceted approach results in a substantial enhancement of photostability, with the hybrid pigment containing 0.3 Ce doped content, demonstrating a mere 5.90% alteration in reflectance at the 635 nm peak after 250 h of UV-accelerated aging. This breakthrough provides a dual physicochemical protective strategy that not only significantly prolongs the lifespan of chlorophyll pigments but also holds potential for broadening their application scope in various industries, including plastics and coatings, where color fastness and durability are paramount.

Compression Property of TPEE-3D Fibrous Material and Its Application in Mattress Structural Layer.

Thermoplastic poly(ether/ester) elastomer (TPEE) has great potential as a mattress material due to its high resilience, breathability, and light weight. This study aimed to evaluate the feasibility of TPEE-3D fibrous material (T3DF), a three-dimensional block material made of TPEE fibers randomly aligned and loop-connected, for mattress application. After testing the compression properties of T3DF, the effects of T3DF structural layers on mattress firmness were investigated. The results showed that T3DF had good energy absorption capacity, broad indentation hardness range (126.94-333.82 N), and high compression deflection coefficient (2.79-4.39). The thickness and density of T3DF were the main factors influencing mattress firmness, and the impact of thickness was more significant (p < 0.05). Owing to the hard and soft segments contained in TPEE, T3DF could be used for both the padding and core layers of the mattress. The hardness value and Dsurface of the mattress with a T3DF padding layer increased with T3DF density but decreased with T3DF thickness. Moreover, the hardness value and Dsurface of the mattress with a T3DF core layer increased with T3DF density, while with T3DF thickness, its Dsurface increased and Dbottom decreased. Therefore, the thick and low-density T3DF padding layer could improve the comfort of the mattress surface, a thin T3DF core layer could satisfy both the softer surface and the firmer bottom of the mattress.

The synthesis of single-atom catalysts for heterogeneous catalysis.

Heterogeneous catalysis is an important class of reactions in industrial production, especially in green chemical synthesis, and environmental and organic catalysis. Single-atom catalysts (SACs) have emerged as promising candidates for heterogeneous catalysis, due to their outstanding catalytic activity, high selectivity, and maximum atomic utilization efficiency. The high specific surface energy of SACs, however, results in the migration and aggregation of isolated atoms under typical reaction conditions. The controllable preparation of highly efficient and stable SACs has been a serious challenge for applications. Herein, we summarize the recent progress in the precise synthesis of SACs and their different heterogeneous catalyses, especially involving the oxidation and reduction reactions of small organic molecules. At the end of this review, we also introduce the challenges confronted by single-atom materials in heterogeneous catalysis. This review aims to promote the generation of novel high-efficiency SACs by providing an in-depth and comprehensive understanding of the current development in this research field.

Efficient Photocatalysis of Composite Films Based on Plasmon-Enhanced Triplet-Triplet Annihilation.

To avoid secondary environmental pollution caused by photocatalysts in their applications, our work offers a new strategy for fabricating photocatalytic films based on plasmon-enhanced triplet-triplet annihilation upconversion (TTA-UC). Polydimethylsiloxane (PDMS) films containing platinum (II)-octaethylporphyrin and 9,10-diphenylanthracene (PtDPAP), and gold nanoparticles (AuNPs) were prepared. While graphene (G) was used as an adhesive and conductive layer, CdS nanoparticles were deposited onto the films (AuNPs-PtDPAP/G/CdS) by plasma glow discharge pretreatment. The AuNPs-PtDPAP film had an enhancement in the green-to-blue upconversion compared with the pristine PtDPAP film. CdS can utilize the AuNPs plasmon-enhanced TTA-UC photons to realize efficient photocatalytic reactions. The pseudo-first-order rate constant (kpfo) of the optimized active and stable photocatalytic film, 0.3 AuNPs-PtDPAP/G/CdS, reached 0.294 h-1 for tetracycline degradation under green light irradiation. Its kpfo in decomposing tetracycline under visible light is 2.62 times higher than that of the PtDPAP/G/CdS. The reported composite films provide a strategy to improve the photocatalytic activity and promote the practical applications of nanosize photocatalysts.

Construction of Infrared-Light-Responsive Photoinduced Carriers Driver for Enhanced Photocatalytic Hydrogen Evolution.

Infrared light, more than 50% of the solar light energy, is long-termly ignored in the photocatalysis field due to its low photon energy. Herein, infrared-light-responsive photoinduced carriers driver is first constructed taking advantage of pyroelectric effect for enhancing photocatalytic hydrogen evolution. In order to give full play to its role, the photocatalytic reaction is localized on the surface and interface of the composite based on a new semi-immersion type heat collected photocatalytic microfiber system. The system is consisted of distinctive pyroelectric substrate poly(vinylidene fluoride-co-hexafluropropylene (PVDF-HFP), typical photothermal material carbon nanotube (CNT), and representative photocatalyst CdS. The transient photocurrent, electrochemical impedance spectroscopy, time-resolved photoluminescence and pyroelectric potential characterizations indicate that the infrared-light-responsive carriers driver significantly promotes the photogenerated charge separation, accelerates carrier migration, and prolongs carrier lifetime. The photocatalytic hydrogen evolution efficiency is remarkably improved more than five times with the highest average apparent quantum yield of 16.9%. It may open up new horizons to photocatalytic technology for the more efficient use of infrared light.