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Summary Controlling the formation, diffusion, and conversion of bridging intermediate is important for improving the performance of a tandem reaction over a multi-component catalyst. However, it remains highly challenging because the random distribution of catalytic components via conventional mechanical combination usually endows nondirectional diffusion, resulting in an obvious decrease in catalytic performance. Here, we report a recrystallization methodology dealing with the extruded Cr2O3/ZSM-5 bifunctional catalyst to distribute the oxide on zeolite in an oriented manner. It is confirmed that Cr2O3 preferentially locates on the (100) and (101) surfaces of plate-like ZSM-5 and that the (010) surface is highly exposed. Hence, the diffusion of the bridging intermediate and products is modulated in a directional way, boosting the tandem reaction of CO conversion to aromatics. A 2.99 mmol g−1 h−1 formation rate of aromatic rings (on carbon base) at a 49.4% CO conversion is achieved over the recrystallized catalyst, which is the highest performance data yet reported.

Potassium-ion batteries (PIBs) hold great potential as an alternative to lithium-ion batteries due to the abundant reserves of potassium and similar redox potentials of K+/K and Li+/Li. Unfortunately, PIBs with carbonaceous electrodes present sluggish kinetics, resulting in unsatisfactory cycling stability and poor rate capability. Herein, we demonstrate that the synergistic effects of the enlarged interlayer spacing and enhanced capacitive behavior induced by the co-doping of nitrogen and sulfur atoms into a carbon structure (NSC) can improve its potassium storage capability. Based on the capacitive contribution calculations, electrochemical impedance spectroscopy, the galvanostatic intermittent titration technique, and density functional theory results, the NSC electrode is found to exhibit favorable electronic conductivity, enhanced capacitive adsorption behavior, and fast K+ ion diffusion kinetics. Additionally, a series of ex-situ characterizations demonstrate that NSC exhibits superior structural stability during the (de)potassiation process. As a result, NSC displays a high reversible capacity of 302.8 mAh g−1 at 0.1 A g−1 and a stable capacity of 105.2 mAh g−1 even at 2 A g−1 after 600 cycles. This work may offer new insight into the effects of the heteroatom doping of carbon materials on their potassium storage properties and facilitate their application in PIBs.

Transmembrane and ubiquitin-like domain-containing 1 (Tmub1) inhibits hepatocyte proliferation during liver regeneration, but its role in hepatocellular carcinoma (HCC) has yet to be revealed. In this study, we show that the levels of Tmub1 were significantly lower in HCC tissues and cells than they were in adjacent tissues and normal hepatic cells, and the low levels of Tmub1 indicated a poor prognosis in HCC patients. Xenograft growth assay revealed that Tmub1 represses HCC growth in vivo. In addition, Tmub1 formed a protein complex with apoptosis-associated protein tumor protein 63 (p63), especially with the ΔN isoforms (ΔNp63α, β, and γ). Further loss- and gain-of-function analyses indicated that Tmub1 promotes apoptosis of Hep3B and MHCC-LM3 cells. Tmub1 decreased the protein expression of ΔNp63, and the pro-apoptotic effect of Tmub1 can be reversed by ΔNp63 isoforms (α, β, and γ). Additionally, we report that Tmub1 promotes the ubiquitination and degradation of ΔNp63 proteins. Finally, we confirmed in HCC tissues that Tmub1 is negatively correlated with ΔNp63 and positively correlated with the level of apoptosis. Taken together, Tmub1 suppresses HCC by enhancing the ubiquitination and degradation of ΔNp63 isoforms to induce HCC cell apoptosis. These findings provide a potential strategy for the management of HCC., Graphical Abstract, Chen and colleagues report that Tmub1 was a tumor suppressor in hepatocellular carcinoma. Mechanically, Tmub1 promotes apoptosis by binding to p53 family member ΔNp63 proteins and promotes their ubiquitination-mediated degradation.

The synthesized near infrared molybdenum oxide quantum dots perform excellent red fluorescence imaging performance and photothermal performance, which have 600, 650 and 700 nm three unique peaks excited at 540 nm, with a high quantum yield around 20%. Meanwhile, with 808 nm NIR laser excitation, 10 mg/mL modified Molybdenum oxide quantum dots can increase temperature up to 72.2 °C within 150 s and 77.7 °C within 270 s, respectively.

Carbon dots (CDs) with multi-color emissive properties and a high photoluminescent quantum yield (PLQY) have attracted great attention recently due to their potential applications in chemical, environmental, biological and photo-electronic fields. Solvent-dependent effect in photoluminescence provides a facial and effective approach to tune the emission of CDs. In this study, green emissive nitrogen-doped carbon dots (N-CDs) are synthesized from p-hydroquinone and ethylenediamine through a simple hydrothermal method. The as-prepared N-CDs possess a robust excitation-independent green luminescence and a high PLQY of up to 15.9%. Further spectroscopic characterization indicates that the high PLQY is achieved by the balance of nitrogen doping states and the surface passivation extent in CDs. The N-CDs also exhibit solvent-dependent multi-color emissive property and distinct PLQY in different solvents (the maximum can reach up to 25.3%). Furthermore, the as-prepared N-CDs are applied as fluorescence probes to detect acetone and H2O2 in water. This method has exhibited a low detection limit of acetone (less than 0.1%) and a quick and linear response to the H2O2 with the concentration from 0 to 120 μmol/L. This work broadens the knowledge of applying CDs as probes in the bio and chemical sensing fields.

Transport ions into cells through nanocarrier to achieve ion-interference therapy provides new inspiration for cancer treatment. In this work, a pH-targeted and NIR-responsive NaCl-nanocarrier is prepared using surfactant Vitamin E-O(EG2-Glu) and modified with polydopamine (PDA) and pH-sensitive zwitterionic chitosan (ZWC). The NaCl-nanocarrier is decorated with NH4HCO3 and IR-780 to introduce near-infrared (NIR)-responsive performance and imaging. Once the NaCl-nanocarrier is exposed to NIR laser, the temperature rises rapidly because of the excellent photothermal conversion ability of PDA, then NH4HCO3 is decomposed into NH3 and CO2, which burst the nanocarrier, resulting in Cl− and Na+ “bomb-like” release. This pH-targeted nanocarrier accumulates more at tumor site and when irradiating the site with NIR light, the temperature rises and excessive Cl− and Na+ are released to destroy the ion homeostasis and inhibit tumor growth effectively. Through this strategy, the unique combination of ion interference therapy and photothermal therapy is achieved.

Cellulose nanocrystals (CNCs) thin films draw considerable interest in engineering and technological applications due to their excellent mechanical and physical properties associated with dynamic and microstructural features. Here, we employ coarse-grained molecular dynamics (CG-MD) simulations to investigate how the dynamics and microstructure change in the CNC films under tensile deformation. Our results show that the Young’s modulus can be quantitatively predicted by the power-law scaling relationship with initial packing density, where higher density leads to an increase in both modulus and strength. By evaluating the molecular local stiffness during the tensile process, our findings show that CNC film with higher density exhibits a higher degree of dynamic heterogeneity, which is greatly reduced under deformation. Our results further demonstrate that randomly oriented CNCs tend to be more aligned with the tensile direction associated with higher free volume and porosity during the deformation; however, the dynamics of CNC is more associated with the degree of local packing and density rather than the CNC orientation. Our study provides fundamental insights into deformational mechanisms associated with the microstructure and dynamics of CNC films at a molecular level, aiding in the tailored design of cellulose-based materials for their mechanical performance.

Transferrin (TrF) is an important glycoprotein and disease biomarker that controls iron ion balance in the human body. Isolation and detection of TrF have important implication for the early detection of disease. Thus, a magnetic fluorescent molecularly imprinted nanoparticles (FMINPs) was prepared for extraction and fluorescence detection of TrF. The FMINPs was prepared with two steps, the first step was the synthesis of magnetic TrF imprinted nanoparticle and the second step was introducing a near-infrared fluorescent compound (CyA) on the imprinted nanoparticles, which has a strong near infrared fluorescence emission at 730 nm while excitation at 690 nm and a large fluorescence signal quenching after adsorption of TrF. The concentration of TrF can be determined by the change of the fluorescence signal. FT-IR, TEM and fluorescence spectrophotometer were used to verify the successful preparation and the fluorescence performance of the FMINPs. Under the optimized experimental conditions, the prepared FMINPs had a great fluorescence performance, offering the lower relative standard deviation (7.7%), good analytical range (0.025–0.175 mg/mL, R2 =0.998) and lower detection limit (0.0075 mg/mL) for TrF. This method provides a new solution for the direct detection and separation of TrF in human serum samples.

It is known that the crushing behaviour of granular materials is sensitive to the state of the fluids occupying the pore space. Here, a thermomechanical theory is developed to link such macroscopic observations with the physico-chemical processes operating at the microcracks of individual grains. The theory relies on the hypothesis that subcritical fracture propagation at intra-particle scale is the controlling mechanism for the rate-dependent, water-sensitive compression of granular specimens. First, the fracture of uniaxially compressed particles in surface-reactive environments is studied in light of irreversible thermodynamics. Such analysis recovers the Gibbs adsorption isotherm as a central component linking the reduction of the fracture toughness of a solid to the increase of vapour concentration. The same methodology is then extended to assemblies immersed in wet air, for which solid-fluid interfaces have been treated as a separate phase. It is shown that this choice brings the solid surface energy into the dissipation equations of the granular matrix, thus providing a pathway to (i) integrate the Gibbs isotherm with the continuum description of particle assemblies and (ii) reproduce the reduction of their yield strength in presence of high relative humidity. The rate-effects involved in the propagation of cracks and the evolution of breakage have been recovered by considering non-homogenous dissipation potentials associated with the creation of surface area at both scales. It is shown that the proposed model captures satisfactorily the compression response of different types of granular materials subjected to varying relative humidity. This result was achieved simply by using parameters based on the actual adsorption characteristics of the constituting minerals. The theory therefore provides a physically sound and thermodynamically consistent framework to study the behaviour of granular solids in surface-reactive environments.

The fragmentation of brittle and heterogeneous spherical solids under impact loading is numerically studied using the combined finite and discrete element method (FDEM) and cohesive crack model. The effect of different fracture mechanisms on the dynamics and statistics of fragmentation is investigated by adjusting the failure criterion of the cohesive interface elements (CIEs). Specifically, three sets of FDEM simulates modeling, the collision of a single spherical specimen against a rigid wall are conducted, each governed by tension-dominated, shear-dominated, and mix-mode fracture mechanisms, respectively. The influence of fracture mode on the resultant fragment mass distribution and shape characteristics after the impact are analyzed through statistical methods. It is found that the final fragment mass distribution can be characterized by a power law function with a higher power-law coefficient for shear-dominated fracture mode than for the tension-dominated fracture mode. This coefficient increases dramatically with increasing impact velocity in the three considered situations. As the impact velocity increases beyond the critical velocity, such coefficient converges to a relatively constant value around 1.743 ± 0.003, regardless of the controlling of fracture mechanisms. This value is very close to the mean values reported in other experimental and numerical studies in existing literature. The fracture structure is characterized by the direction distributions of fragment velocity and crack surface norms, and the fracture network is visualized by the spatial distribution of broken CIEs viewed from different perspectives. These statistical inspectors allow quantitative discussion of the effect of fracture mechanisms on the fracture patterns developed during impact. It is also found that shear-dominated fracture mode favors the generation of isotropic, rounded, and convex fragments, while tension-dominated fracture mode encourages elongated, angular, and concave fragments.

Impact induced fragmentation has been extensively studied in mechanical, geotechnical, aerospace and mining communities due to its direct relevance to a variety of engineering applications. In the present work, we investigated the fragmentation of quasi-brittle spheres subjected to a range of impact velocities using the combined finite and discrete element method (FDEM) coupled with a rate-dependent cohesive zone fracture model. The statistics of fragment mass distribution and shape characteristics are collected and interpreted using fractal analysis. The fragment mass distribution can be described by a power law with the exponential coefficient depending on the impact velocity. Whereas some previous experimental and numerical studies have revealed a high degree of robustness of the exponent against the impact velocity. At higher velocities, the concentrated local stress at the contact point initiates an increased number of microcracks which evolve into finer fragments as the kinetic energy converts to surface energy during the comminution. Such mechanism results in finer post-impact fragment size distributions that correspond to higher power law coefficients. The variation of fragment shape with respect to impact velocity is characterized by the Domokos shape descriptor and aspect ratio. It is found that all the fragment shapes will cease their variation and reach stable distributions as the impact velocities elevate. The variations of fracture patterns, the two largest fragments, and the average fragment mass with impact velocity are in good qualitative agreement with the existing experimental and numerical results. The present study demonstrates that the combined FDEM coupled with the cohesive zone model is a promising tool in fragmentation studies for its physical soundness and its convenience in conducting detailed post-impact fragment size and shape analyses.

The power conversion efficiency of perovskite solar cells (PSCs) has rapidly increased for the past few years, which draw more attention of the researchers. Here we for the first time by introducing Nb2C MXenes as an external additive for SnO2 electron transfer layer (ETL), which leads an obvious growth of SnO2 grains. The atomic-resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) revealed that the in-corporation of Nb2C MXenes can result the increased of lattice spacing facets of SnO2, which finally show an improved roughness, surface energy and defects of the SnO2-Nb2C based ETL compared with the control SnO2 film. The subsequent peroveskite films deposition on the SnO2-Nb2C ETL demonstrate a higher quality with superior crystalline and effective carrier transport. Therefore, we achieve a champion power conversion efficiency of 22.86% for PSCs based on SnO2-Nb2C ETL from 18.96% of the control devices, and these target devices remain 98% of the origin efficiencies after 40 days at 25 °C under the 40–60% humidity. This work offers an insight into the design and preparation of a modified electron transfer layer for boosting power conversion efficiency and long-time stability of perovskite solar cells as well as the other perovskite-based photoelectric conversion electronic devices.

Drug-induced liver injury (DILI) is a major side effect, sometimes can't be exactly evaluated by current approaches partly as the covalent modification of drug or its reactive metabolites (RMs) with proteins is a possible reason. In this study, we developed a rapid, sensitive, and specific analytical method to assess the hepatotoxicity induced by drug covalently modified proteins based on the quantification of the modified amino acids using toosendanin (TSN), a hepatotoxic chemical, as an example. TSN RM-protein adducts both in rat liver and blood showed good correlation with the severity of hepatotoxicity. Thus, TSN RM-protein adducts in serum can potentially serve as minimally invasive biomarkers of hepatotoxicity. Meanwhile, large-scale chemical proteomics analysis showed that at least 84 proteins were modified by TSN RMs in rat liver, and the bioinformatics analysis revealed that TSN might induce hepatotoxicity through multi-target protein-protein interaction especially involved in energy metabolism. These findings suggest that our approach may serve as a valuable tool to evaluate DILI and investigate the possible mechanism, especially for complex compounds.

This work extends the recently developed surface poromechanics theory to explain the unusual contraction behaviour of some microporous materials at the early stage of adsorption. In micropores, the overlap of adsorbed layers near opposing solid walls can give rise to forces that are formerly disregarded in the analysis of macro/meso porous materials. The effect of these interactions is studied at the microscale with reference to a slit pore geometry through pore-scale thermodynamic analysis. As a result, an extra pressure normal to the pore walls known as the disjoining pressure, in addition to the bulk fluid pressure that is typically considered for macro/meso pores, is obtained for micropores. This term also modifies the surface tension parallel to the pore walls. The disjoining pressure and the modified surface tension together create a competing effect depending on which, the material can exhibit shrinkage or swelling during adsorption at low gas pressures, which has been experimentally observed in various microporous solids since the 1950s. By adopting proper adsorption and microstructure models with physically meaningful parameters, the theory is validated against the recent adsorption-deformation data of microporous carbon interacting with nitrogen, argon, and carbon dioxide gases. For the first time, the abnormal contraction of porous materials upon initial gas uptake is quantitatively modelled through poromechanics that considers surface forces developed in micropores. The proposed theory offers a rigorous procedure to upscale the disjoining pressure and surface tension operating at pore-scale to the adsorption stresses felt by the overall solid skeleton, effectively preserving the characteristics of solid-adsorbate interaction in the continuum modelling of microporous materials.

This paper presents a comprehensive study on the failure behaviour of structural joints employing radial spherical plain bearings (RSPBs). The research program commenced with an experimental study looking into the performance of the RSPBs and the associated joints. Two major failure modes, namely, brittle fracture of the inner ring and brittle crack of the outer ring, under radial and thrust loads, respectively, are found for the RSPBs. Conservative predictions are given by the nominal radial load rating, with the ultimate load-to-load rating ratio ranging between 1.27 and 1.79. The nominal thrust load rating for the RSPBs also tends to be conservative, where the ultimate load-to-load rating ratio ranged between 3.01 and 3.48. For the joint behaviour, the main source of inelastic deformation was provided by yielding of the pin shaft, and as a result a reasonable level of joint ductility is exhibited, but the contact between the pin shaft and the bearing could result in brittle fracture of the bearing. The RSPB joints are also shown to have very stable load resistance performance under a constant high load level lasting for 1 h. A numerical study is subsequently conducted, and the deformation and damage mechanism of the joints and its key components are further analysed. Based on the test data and numerical investigations, some design recommendations have been proposed for the RSPB joints.

Telomerase and microRNA (miRNA) are biomarkers closely related to tumors. Simultaneous detection of both markers can improve accuracy and reliability of early diagnosis. Based on the mechanism of fluorescence resonance energy transfer (FRET), two fluorescent DNA probes were designed for telomerase and miRNA-21. The probes were wrapped by gelatin through electrostatic interaction to form nanoparticles. After that, we synthesized molecularly imprinted coating of transferrin on the surface of gelatin nanoparticles, which can avoid the immune stress response and macrophage phagocytosis to help gelatin nanoparticles enter into the cells smoothly through endocytosis. Following with the degradation of gelatin in the cells, DNA probes were released to react with telomerase and miRNA-21 and lead to the change of the fluorescence signal. Thereby the simultaneous imaging of telomerase and miRNA-21 were successfully achieved in HeLa cells and HepG2 cells. The proposed strategy shows the simultaneous imaging for different biological markers with DNA probes by preventing them from being hydrolyzed with nucleases before the determination and achieves reliable method for early diagnosis of cancer.

This paper investigates the effect of suffusion on the undrained behavior of an internally unstable soil using the coupled computational fluid dynamics and discrete element method (CFD-DEM). A series of eroded specimens are prepared by exerting an upward flow through the granular assembly under a range of hydraulic gradients and suffusion durations. Both the eroded and non-eroded specimens are then subjected to undrained triaxial compression (or equivalently constant volume tests). The results indicate that the erosion rate and volumetric response of the soil skeleton are closely related to the hydraulic conditions. The eroded specimens exhibit a non-uniform distribution of fine particles, higher coordination numbers, higher global void ratio, and lower equivalent intergranular void ratio. The undrained behavior of the specimen changes from a strain hardening behavior before suffusion to a softening behavior with limited flow deformation after suffusion. The undrained shear strength of eroded specimen is enhanced at small axial strain due to the enhanced connectivity of particles, but can increase or decrease at larger strain levels depending on the degree of erosion. It is also observed that both suffusion and shearing can induce some degree of fabric anisotropy by inspecting the directional distribution of contact unit normals and contact normal forces.

Utilization of infrared (IR)/near-infrared (NIR) light paves an opportunity to improve the efficiency of N2 photofixation under full-spectrum irradiation, but remains as a grand challenge. Herein, a highly active photocatalyst toward NIR light-driven N2 photofixation was successfully developed by construction of plasmonic Ti3C2Tx MXene and TiO2 hybrid structures (Ti3C2Tx/TiO2-400). Impressively, Ti3C2Tx/TiO2-400 exhibited remarkable activity in N2 photofixation under full-spectrum irradiation of Xenon lamp, attaining an NH3 production rate of 422 μmol gcat.–1 h–1 without any sacrificial agents. More importantly, superior activity under NIR light was even achieved for Ti3C2Tx/TiO2-400 with the NH3 production rate up to 82 μmol gcat.–1 h–1 by applying 740-nm monochromatic light. Further mechanistic studies revealed that plasmonic Ti3C2Tx Mxene phase in Ti3C2Tx/TiO2-400 enabled the harvesting of NIR light. Moreover, oxygen vacancies in TiO2 phase of Ti3C2Tx/TiO2-400 served as the active centers to efficiently adsorb and activate N2.

The depressurization of natural hydrate deposits to produce methane gas can increase the effective stress in hydrate-bearing sediments, which may induce sand particle crushing. Sand crushing may become detrimental to gas production, because the breakage of sand particles can cause sediment contraction, reduction in permeability, and the generation of finer particles exacerbating solids migration and sand production. This study experimentally investigates particle crushing in tetrahydrofuran hydrate-bearing sands. Sandy specimens with various hydrate saturation are loaded to different stresses (up to 40 MPa) in an instrumented oedometer cell to induce sand crushing. The results show that the presence of hydrate crystals inhibits sand particle crushing. More pronounced sand crushing occurs in specimens with lower hydrate saturation and under higher maximum effective stress. Hydrate crystals can cement neighboring sand particles and constrain the particles from rotating and rearranging during loading. Relatively larger particles in hydrate-bearing sediments experience surface grinding with no significant decreases in particle sizes, and shear-off asperities of the larger particles contribute to an increase in the proportion of smaller particles. The total volumetric strain in hydrate-bearing sediments due to loading can be estimated using the known hydrate saturation and the volumetric strain of hydrate-free sediments subjected to an identical load. The changes in hydraulic conductivity due to sand particle crushing are correlated to the breakage index. The results highlight that gas production from hydrate deposits using depressurization increases the effective stress and the loss of hydrate crystals can exacerbate sand crushing.

A novel cedar-like Au nanoparticles (AuNPs) coating was fabricated on an etched stainless steel (SS) wire by direct chemical deposition and used as an efficient and unbreakable solid phase microextraction (SPME) fiber. The etched SS wire offers a rough surface structure for subsequent growth of AuNPs in chloroauric acid solution. As a result, the uniform cedar-like AuNPs coating with larger surface area was tightly attached to the etched SS wire substrate. The AuNPs coated etched SS fiber (AuNPs/SS) was examined for SPME of ultraviolet (UV) filters, phthalate esters and aromatic hydrocarbons coupled to high-performance liquid chromatography with UV detection. The fabricated fiber exclusively exhibited excellent extraction efficiency and selectivity for some aromatic hydrocarbons. Influential parameters of extraction and desorption time, temperature, stirring rate and ionic strength were investigated and optimized. The limits of detection ranged from 0.008 μg L−1 to 0.037 μg L−1. The single fiber repeatability varied from 3.90% to 4.50% and the fiber-to-fiber reproducibility ranged from 5.15% to 6.87%. The recovery of aromatic hydrocarbons in real water samples spiked at 2.0 μg L−1 and 20 μg L−1 ranged from 94.38% to 106.2% with the relative standard deviations below 6.44%. Furthermore the growth of the cedar-like AuNPs coating can be performed in a highly reproducible manner. This fabricated fiber exhibits good stability and withstands at least 200 extraction and desorption replicates.

In this work, the effect of the material microstructural interface between two materials (i.e., grain boundary in polycrystalls) is adopted into a thermodynamic-based higher order strain gradient plasticity framework. The developed grain boundary flow rule accounts for the energy storage at the grain boundary due to the dislocation pile up as well as energy dissipation caused by the dislocation transfer through the grain boundary. The theory is developed based on the decomposition of the thermodynamic conjugate forces into energetic and dissipative counterparts which provides the constitutive equations to have both energetic and dissipative gradient length scales for the grain and grain boundary. The numerical solution for the proposed framework is also presented here within the finite element context. The material parameters of the gradient framework are also calibrated using an extensive set of micro-scale experimental measurements of thin metal films over a wide range of size and temperature of the samples.

G protein-coupled receptors (GPCRs) are the most frequently addressed drug targets in the pharmaceutical industry. However, achieving highly safety and efficacy in designing of GPCR drugs is quite challenging since their primary amino acid sequences show fairly high homology. Systematic study on the interaction spectra of inhibitors with multiple human GPCRs will shed light on how to design the inhibitors for different diseases which are related to GPCRs. To reach this goal, several proteochemometric models were constructed based on different combinations of two protein descriptors, two ligand descriptors and one ligand-receptor cross-term by two kinds of statistical learning techniques. Our results show that support vector regression (SVR) performs better than Gaussian processes (GP) for most combinations of descriptors. The transmembrane (TM) identity descriptors have more powerful ability than the z-scale descriptors in the characterization of GPCRs. Furthermore, the performance of our PCM models was not improved by introducing the cross-terms. Finally, based on the TM Identity descriptors and 28-dimensional drug-like index, two best PCM models with GP and SVR (GP-S-DLI: R(2)=0.9345, Q(2)test=0.7441; SVR-S-DLI: R(2)=1.0000, Q(2)test=0.7423) were derived respectively. The area of ROC curve was 0.8940 when an external test set was used, which indicates that our PCM model obtained a powerful capability for predicting new interactions between GPCRs and ligands. Our results indicate that the derived best model has a high predictive ability for human GPCR-inhibitor interactions. It can be potentially used to discover novel multi-target or specific inhibitors of GPCRs with higher efficacy and fewer side effects.