Ionic conductivity of poly[N-(3,6,9-trioxadecyl)-4-vinylpyridinium)] salts with univalent counter-ions in aqueous solutions

In order to determine the counter-anion effect on conductivity of poly[N-(3,6,9-trioxadecyl)-4-vinylpyridinium)] backbone in aqueous solutions, a set of three polyelectrolytes with three different counter-ions: poly[N-(3,6,9-trioxadecyl)-4-vinylpyridinium]bromide P4VP164Br and its chlorate and tosylate derivatives P4VP164ClO₄ and P4VP164Ts respectively, were prepared by spontaneous polymerization of 4-vinylpyridine. This method gives a grafted polyelectrolyte having a positive charge on each pyridinic moiety on the backbone. The conductivities of cationic polyelectrolyte aqueous solution were determined in the concentration range from 10⁻⁴ to 10⁻² M at 25 °C. The variation of the conductivity versus concentration of the investigated system exhibits a typical polyelectrolyte behavior. The polycation mobility was found to be dependent on the counter-anion nature. Thus, the polyelectrolyte conductivity increases with the ion size. This shows that big ions are weakly or not associated to the backbone.In order to confirm this steric hindrance, we have considered the conductivities of these three anions Br⁻, ClO₄⁻ and Ts⁻ in their sodium salts, both alone and in the presence of 3,6,9-trioxadecanol (PEO164) free chains. In the two cases, the conductivities decrease in the order Λ_Br>Λ_ClO4>Λ_Ts.These results suggest that counter-ion mobility is mainly influenced by steric effect PEO164 grafted chains.Values of the conductivity predicted from Manning rod-like polyelectrolyte model were compared with our experimental results.     

Quantum-Inspired Complex-Valued Language Models for Aspect-Based Sentiment Classification

Aiming at classifying the polarities over aspects, aspect-based sentiment analysis (ABSA) is a fine-grained task of sentiment analysis. The vector representations of current models are generally constrained to real values. Based on mathematical formulations of quantum theory, quantum language models have drawn increasing attention. Words in such models can be projected as physical particles in quantum systems, and naturally represented by representation-rich complex-valued vectors in a Hilbert Space, rather than real-valued ones. In this paper, the Hilbert Space representation for ABSA models is investigated and the complexification of three strong real-valued baselines are constructed. Experimental results demonstrate the effectiveness of complexification and the outperformance of our complex-valued models, illustrating that the complex-valued embedding can carry additional information beyond the real embedding. Especially, a complex-valued RoBERTa model outperforms or approaches the previous state-of-the-art on three standard benchmarking datasets.     

Assessment of Chemical Composition and Anti-Penicillium Activity of Vapours of Essential Oils from Abies Alba and Two Melaleuca Species in Food Model Systems

The possibilities of the practical utilization of essential oils (EOs) from various plant species in the food industry have attracted the attention of the scientific community. Following our previous studies, the antifungal activities of three further commercial EOs, Melaleuca armillaris subsp. armillaris (rosalina; REO), Melaleuca quinquenervia (niaouli; NEO), and Abies alba (fir; FEO), were evaluated in the present research in respect to their chemical profiles, over four different concentrations, 62.5 μL/L, 125 μL/L, 250 μL/L, and 500 μL/L. The findings revealed that the major compounds of REO, NEO, and FEO were linalool (47.5%), 1,8-cineole (40.8%), and α-pinene (25.2%), respectively. In vitro antifungal determinations showed that the inhibition zones of a Penicillium spp. mycelial growth ranged from no inhibitory effectiveness (00.00 ± 00.00 mm) to 16.00 ± 1.00 mm, indicating a very strong antifungal activity which was detected against P. citrinum after the highest REO concentration exposure. Furthermore, the in situ antifungal efficacy of all EOs investigated was shown to be dose-dependent. In this sense, we have found that the highest concentration (500 µL/L) of REO, NEO, and FEO significantly reduced (p < 0.05) the growth of all Penicillium strains inoculated on the bread, carrot, and potato models. These results indicate that the investigated EOs may be promising innovative agents in order to extend the shelf life of different types of food products, such as bread, carrot and potato.     

圆柱类构件超声相控阵聚焦模型

在利用平面相控阵超声换能器对圆柱类构件检测时,受曲界面结构引起的入射波和回波时延的影响,扫描声束的波阵面产生弯曲,在利用传统迭代遍历算法计算延迟时间时效率低,无法发挥相控阵换能器检测优势。针对上述问题,建立了一种基于圆柱类构件特征和耦合介质特性的超声相控阵扫描成像的聚焦模型。该模型基于换能器、耦合介质、圆柱类构件材料特性和几何关系以及声线模型和折射定律,建立了耦合介质及被检构件的声速、曲面曲率半径、阵列与曲面间的距离等关联的延迟时间聚焦控制模型。利用该模型计算出的延时时间,对各阵元发射时间进行控制,从而实现扫描声束的聚焦。该文以液体和有机玻璃制介质楔块为例,对圆柱钢曲面的相控阵声束聚焦进行了仿真实验,结果表明该文方法计算效率显著提升,同时声束可以在预设位置实现聚焦,验证了该模型在计算效率上的优势与有效性。     

Interplay Between Quark-Antiquark and Diquark Condensates in Vacuum in a Two-Flavor Nambu-Jona-Lasinio Model

By means of a relativistic effective potential, we analytically research competition between the quark- antiquark condensates （qq） and the diquark condensates （qq） in vacuum in ground state of a two-flavor Nambu Jona Lasinio （NJL） model and obtain the Gs-Hs phase diagram, where Gs and Hs are the respective four-fermion coupling constants in scalar quark-antiquark channel and scalar color anti-triplet diquark channel. The results show that, in the chiral limit, there is only the pure （qq） phase when Gs/Hs 〉 2/3, and as Gs/Hs decreases to 2/3 〉 Gs/Hs ≥ 0 one will first have a coexistence phase of the condensates （qq） and （qq） and then a pure （qq） phase. In non-zero bare quark mass case, the critical value of Gs/Hs at which the pure （qq） phase will transfer to the coexistence phase of the condensates （qq） and （qq） will be less than 2/3. Our theoretical results, combined with present phenomenological fact that there is no diquark condensates in the vacuum of QCD, will also impose a real restriction to any given two-flavor NJL model which is intended to simulate QCD, i.e. in such model the resulting sma/lest ratio Gs/Hs after the Fierz transformations in the Hartree approximation must be larger than 2/3. A few phenomenological QCD-like NJL models are checked and analyzed.     

Positions and Widths of Anticrossings for Potassium Rydberg Stark States

The B-spline expansion technique is applied to study the anticrossings for potassium Rydberg states in a static electric field. The results of our calculation indicate that the antierossings are caused mainly by the core interaction or by the fine structure interaction. Our results for the positions and the widths of the anticrossings are in good agreement with experimental data.     

An Exploration of the Effect of the Kleier Model and Carrier-Mediated Theory to Design Phloem-Mobile Pesticides Based on Researching the N-Alkylated Derivatives of Phenazine-1-Carboxylic Acid-Glycine

The Kleier model and Carrier-mediated theory are effective for molecularly designing pesticides with phloem mobility. However, the single Kleier model or Carrier-mediated theory cannot achieve a reliable explanation of the phloem mobility of all exogenous substances. A detailed investigation of the two models and the scope of their applications can provide a more accurate and highly efficient basis for the guidance of the design and development of phloem-mobile pesticides. In the present paper, a strategy using active ingredient-amino acid conjugates as mode compounds is developed based on Carrier-mediated theory. An N-alkylated amino acid is used to improve the pesticide’s physicochemical properties following the Kleier model, thus allowing the conjugates to fall on the predicted and more accessible transportation region of phloem. Moreover, the influence of this movement on phloem is inspected by the Kleier model and Carrier-mediated theory. To verify this strategy, a series of N-alkylated phenazine-1-carboxylic acid-glycine compounds (PCA-Gly) were designed and synthesized. The results related to the castor bean seeds (R. communis L.) indicated that all the target compounds (4a–4f) had phloem mobility. The capacity for phloem mobility shows that N-alkylated glycine containing small substituents can significantly improve PCA phloem mobility, such as 4c(i-C₃H₇-N) > 4a(CH₃-N) ≈ 4b(C₂H₅-N) > 4d (t-C₄H₉-N) > PCA-Gly > 4e(C₆H₅-N) > 4f(CH₂COOH-N), with an oil–water partition coefficient between 1.2~2.5. In particular, compounds 4a(CH₃-N), 4b(C₂H₅-N), and 4c(i-C₃H₇-N) present better phloem mobility, with the average concentrations in phloem sap of 14.62 μΜ, 13.98 μΜ, and 17.63 μΜ in the first 5 h, which are 8 to 10 times higher than PCA-Gly (1.71 μΜ). The results reveal that the Kleier model and Carrier-mediated theory play a guiding role in the design of phloem-mobile pesticides. However, the single Kleier model or Carrier-mediated theory are not entirely accurate. Still, there is a synergism between Carrier-mediated theory and the Kleier model for promoting the phloem transport of exogenous compounds. Therefore, we suggest the introduction of endogenous plant compounds as a promoiety to improve the phloem mobility of pesticides through Carrier-mediated theory. It is necessary to consider the improvement of physicochemical properties according to the Kleier model, which can contribute to a scientific theory for developing phloem-mobile pesticides.     

Numerical Study of φ4 Model by Potential Importance Sampling Method

We investigate the phenomena of spontaneous symmetry breaking for φ⁴ model on a square lattice in the parameter space by using the potential importance sampling method, which was proposed by Milchev, Heermann, and Binder [J. Stat. Phys. 44 (1986) 749]. The critical values of the parameters allow us to determine the phase diagram of the model. At the same time, some relevant quantities such as susceptibility and specific heat are also obtained.     

Investigation of the Uptake and Transport of Two Novel Camptothecin Derivatives in Caco-2 Cell Monolayers

Irinotecan and Topotecan are two Camptothecin derivatives (CPTs) whose resistance is associated with the high expression of breast cancer resistance protein (BCRP) and P-glycoprotein (P-gp). To reverse this resistance, two novel CPTs, FL77-28 (7-(3-Fluoro-4-methylphenyl)-10,11-methylenedioxy-20(S)-CPT) and FL77-29 (7-(4-Fluoro-3-methylphenyl)-10,11-methylenedioxy-20(S)-CPT), were synthesized by our group. In this study, the anti-tumor activities of FL77-28, FL77-29, and their parent, FL118 (10,11-methylenedioxy-20(S)-CPT), were evaluated and the results showed that FL77-28 and FL77-29 had stronger anti-tumor activities than FL118. The transport and uptake of FL118, FL77-28, and FL77-29 were investigated in Caco-2 cells for the preliminary prediction of intestinal absorption. The apparent permeability coefficient from apical to basolateral (P_{app AP-BL}) values of FL77-28 and FL77-29 were (2.32 ± 0.04) × 10⁻⁶ cm/s and (2.48 ± 0.18) × 10⁻⁶ cm/s, respectively, suggesting that the compounds had moderate absorption. Since the transport property of FL77-28 was passive diffusion and the efflux ratio (ER) was less than 2, two chemical inhibitors were added to further confirm the involvement of efflux proteins. The results showed that FL77-28 was not a substrate of P-gp or BCRP, but FL77-29 was mediated by P-gp. In conclusion, FL77-28 might be a promising candidate to overcome drug resistance induced by multiple efflux proteins.     

Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study

Human dihydroorotate dehydrogenase (hDHODH) is an enzyme belonging to a flavin mononucleotide (FMN)-dependent family involved in de novo pyrimidine biosynthesis, a key biological pathway for highly proliferating cancer cells and pathogens. In fact, hDHODH proved to be a promising therapeutic target for the treatment of acute myelogenous leukemia, multiple myeloma, and viral and bacterial infections; therefore, the identification of novel hDHODH ligands represents a hot topic in medicinal chemistry. In this work, we reported a virtual screening study for the identification of new promising hDHODH inhibitors. A pharmacophore-based approach combined with a consensus docking analysis and molecular dynamics simulations was applied to screen a large database of commercial compounds. The whole virtual screening protocol allowed for the identification of a novel compound that is endowed with promising inhibitory activity against hDHODH and is structurally different from known ligands. These results validated the reliability of the in silico workflow and provided a valuable starting point for hit-to-lead and future lead optimization studies aimed at the development of new potent hDHODH inhibitors.