bluuebunny/crossref_metadata_2025 huggingface dataset:
Phase Alignment of an Array Optical Telescope System Using Balanced Detection
Authors: Li Yang , Wang Qiang , Huang Yongmei , Ma Rongqi
Published: February 2023

Differential phase shift keying (DPSK) modulation and multi-aperture receiving are effective means for suppressing flickering, deviation, and fragmentation of the light spot by atmospheric turbulence. What is challenging in coherent beam combination of such an array receiver system is to detect and compensate for phase deviation of sub-apertures. In this paper, a method of phase alignment of an array optical telescope system using balanced detection was proposed and demonstrated. The improved Mach Zehnder Interferometer (MZI) can demodulate the digital signal and recover the phase difference at the same time. It also brings a 3 dB gain to the receiver and improves the detection sensitivity of the system. Adequate simulations with OptiSystem and MATLAB were carried out to show that the power value remains near the ideal state of 2.75 mW, and the bit error rate is less than 10−9 after phase compensation, which indicates the effectiveness and accuracy of the proposed method. Furthermore, taking the communication interruption difference of ninety degrees as an example, the system bit error rate was reduced from 1 to 10−35, and communication was established again.
Thermodynamic Multi-Field Coupling Optimization of Microsystem Based on Artificial Intelligence
Authors: Shan Guangbao , Wu Xudong , Li Guoliang , Xing Chaoyang , Zhang Shengchang , Fu Yu
Published: February 2023

An efficient multi-objective optimization method of temperature and stress for a microsystem based on particle swarm optimization (PSO) was established, which is used to map the relationship between through-silicon via (TSV) structural design parameters and performance objectives in the microsystem, and complete optimization temperature, stress and thermal expansion deformation efficiently. The relationship between the design and performance parameters is obtained by a finite element method (FEM) simulation model. The neural network is built and trained in order to understand the mapping relationship. Then, the design parameters are iteratively optimized using the PSO algorithm, and the FEM results are used to verify the efficiency and reliability of the optimization methods. When the optimization target of peak temperature, bump temperature, TSV temperature, maximum stress and maximum thermal deformation are set as 100 °C, 55 °C, 35 °C, 180 Mpa and 12 μm, the optimization results are as follows: the peak temperature is 97.90 °C, the bump temperature is 56.01 °C, the TSV temperature is 31.52 °C, the maximum stress is 247.4 Mpa and the maximum expansion deformation is 11.14 μm. The corresponding TSV structure design parameters are as follows: the radius of TSV is 10.28 μm, the pitch is 65 μm and the thickness of SiO2 is 0.83 μm. The error between the optimization result and the target temperature is 2.1%, 1.8%, 9.9%, 37.4% and 7.2% respectively. The PSO method has been verified by regression analysis, and the difference between the temperature and deformation optimization results of the FEM method is not more than 3%. The stress error has been analyzed, and the reliability of the developed method has been verified. While ensuring the accuracy of the results, the proposed optimization method reduces the time consumption of a single simulation from 2 h to 70 s, saves a lot of time and human resources, greatly improves the efficiency of the optimization design of microsystems, and has great significance for the development of microsystems.
A Microstrip Antenna Using I-Shaped Metamaterial Superstrate with Enhanced Gain for Multiband Wireless Systems
Authors: Ajewole Bukola , Kumar Pradeep , Afullo Thomas
Published: February 2023

This paper presents the design of a rectangular microstrip patch antenna (MPA) using the I-shaped metamaterial (MTM) superstrate. A seven × seven array of the I-shaped MTM unit cell is used as the superstrate to enhance the antenna performance. The antenna is fed by a microstrip feeding technique and a 50 Ω coaxial connector. An in-phase electric field area is created on the top layer of the superstrate to improve the performance of the antenna. The proposed I-shaped MTM-based rectangular MPA produces three operating frequencies at 6.18 GHz, 9.65 GHz, and 11.45 GHz. The gain values of the proposed antenna at 6.18 GHz, 9.65 GHz and 11.45 GHz are 4.19 dBi, 2.4 dBi, and 5.68 dBi, respectively. The obtained bandwidth at frequencies 6.18 GHz, 9.65 GHz and 11.45 GHz are 240 MHz (3.88%), 850 MHz (8.8%), and 1010 MHz (8.82%), respectively. The design and simulation of the antenna are done using the Computer Simulation Technology (CST) studio suite and MATLAB. The proposed I-shaped MTM-based rectangular MPA is fabricated on a low-cost FR-4 substrate and measured using the Agilent 8719ET network analyzer. The proposed antenna has an overall dimension of 70 × 70 × 1.6 mm3. A significant improvement in the gain of the antenna up to 74.28% is achieved. The obtained results confirm that the proposed multiband antenna has a high gain, and enhancement in bandwidth and radiation efficiency. These properties make the proposed antenna suitable for the multiband wireless communications systems such as Wi-Fi devices, radar systems, short- and long-range tracking systems, etc.
Improved Parameter Identification for Lithium-Ion Batteries Based on Complex-Order Beetle Swarm Optimization Algorithm
Authors: Zhang Xiaohua , Li Haolin , Zhang Wenfeng , Lopes António M. , Wu Xiaobo , Chen Liping
Published: February 2023

With the aim of increasing the model accuracy of lithium-ion batteries (LIBs), this paper presents a complex-order beetle swarm optimization (CBSO) method, which employs complex-order (CO) operator concepts and mutation into the traditional beetle swarm optimization (BSO). Firstly, a fractional-order equivalent circuit model of LIBs is established based on electrochemical impedance spectroscopy (EIS). Secondly, the CBSO is used for model parameters’ identification, and the model accuracy is verified by simulation experiments. The root-mean-square error (RMSE) and maximum absolute error (MAE) optimization metrics show that the model accuracy with CBSO is superior when compared with the fractional-order BSO.
Effect of Reticulate Unit Spacing on Microstructure and Properties of Biomimetic 7075 Aluminum Alloy by Laser Cladding
Authors: Sui Qi , Cheng Danyang , Dong Yingfei , Ma Yijia , Su Yingrui , Hu Ning , Sun Zexuan , Chen Yuanbo
Published: February 2023

In the context of energy conservation and emission reduction, more and more attention has been paid to the development of lightweight metal materials with both high strength and high toughness. Inspired by the non-smooth surface of natural organisms, a biomimetic surface with various spacing reticulate units of 7075 aluminum alloys was modified by laser cladding. The microstructure, microhardness and tensile properties of the various spacing units with CeO2-SiC-Ni60 were studied. The finer microstructure and the higher microhardness of various spacing units in comparison with that of 7075 aluminum alloys were obtained, no matter the strip-like treated region or the cross-junction region. Moreover, the best combination of strength and toughness of the biomimetic sample with 2.5 mm spacing reticulate unit was discussed. Finally, by combining the microstructure, XRD phase change, thermal gradient effect, thermal expansion coefficient difference and hard phase strengthening mechanism, it was concluded that the 2.5 mm spacing reticulate unit had the best ability to inhibit crack propagation, and the dispersive hard phases of Al3Ni2 and SiC played a major role in stress release of the matrix.
A Random Error Suppression Method Based on IGWPSO-ELM for Micromachined Silicon Resonant Accelerometers
Authors: Wang Peng , Huang Libin , Wang Peng , Zhao Liye , Ding Xukai
Published: February 2023

There are various errors in practical applications of micromachined silicon resonant accelerometers (MSRA), among which the composition of random errors is complex and uncertain. In order to improve the output accuracy of MSRA, this paper proposes an MSRA random error suppression method based on an improved grey wolf and particle swarm optimized extreme learning machine (IGWPSO-ELM). A modified wavelet threshold function is firstly used to separate the white noise from the useful signal. The output frequency at the previous sampling point and the sequence value are then added to the current output frequency to form a three-dimensional input. Additional improvements are made on the particle swarm optimized extreme learning machine (PSO-ELM): the grey wolf optimization (GWO) is fused into the algorithm and the three factors (inertia, acceleration and convergence) are non-linearized to improve the convergence efficiency and accuracy of the algorithm. The model trained offline using IGWPSO-ELM is applied to predicting compensation experiments, and the results show that the method is able to reduce velocity random walk from the original 4.3618 μg/√Hz to 2.1807 μg/√Hz, bias instability from the original 2.0248 μg to 1.3815 μg, and acceleration random walk from the original 0.53429 μg·√Hz to 0.43804 μg·√Hz, effectively suppressing the random error in the MSRA output.
Diversity and Evolution of Integrative and Conjugative Elements Involved in Bacterial Aromatic Compound Degradation and Their Utility in Environmental Remediation
Authors: Hirose Jun
Published: February 2023

Integrative and conjugative elements (ICEs) are mobile DNA molecules that can be transferred through excision, conjugation, and integration into chromosomes. They contribute to the horizontal transfer of genomic islands across bacterial species. ICEs carrying genes encoding aromatic compound degradation pathways are of interest because of their contribution to environmental remediation. Recent advances in DNA sequencing technology have increased the number of newly discovered ICEs in bacterial genomes and have enabled comparative analysis of their evolution. The two different families of ICEs carry various aromatic compound degradation pathway genes. ICEclc and its related ICEs contain a number of members with diverse catabolic capabilities. In addition, the Tn4371 family, which includes ICEs that carry the chlorinated biphenyl catabolic pathway, has been identified. It is apparent that they underwent evolution through the acquisition, deletion, or exchange of modules to adapt to an environmental niche. ICEs have the property of both stability and mobility in the chromosome. Perspectives on the use of ICEs in environmental remediation are also discussed.
Bio-Converted Spirulina for Nutraceutical Chewing Candy Formulations Rich in L-Glutamic and Gamma-Aminobutyric Acids
Authors: Bartkiene Elena , Tolpeznikaite Ernesta , Klupsaite Dovile , Starkute Vytaute , Bartkevics Vadims , Skrastina Anna , Pavlenko Romans , Mockus Ernestas , Lele Vita , Batkeviciute Gabija , Budrikyte Ausrine , Janulyte Rusne , Jomantaite Ieva , Kybartaite Auguste , Knystautaite Karolina , Valionyte Aiste , Ruibys Romas , Rocha João Miguel
Published: February 2023

This study aimed at evaluating changes of microalgae Spirulina during its fermentation with Lactiplantibacillus plantarum No. 122 strain, and further at incorporating Spirulina bio-converted for nutraceuticals rich in L-glutamic (L-Glu) and gamma-aminobutyric acids (GABA) into sucrose-free chewing candy (gummy) preparations. Fermented Spirulina had higher b* (yellowness) coordinates than untreated (non-fermented), and fermentation duration (24 and 48 h) had a statistically significant effect on colour coordinates. The highest contents of L-glutamic and gamma-aminobutyric acids (4062 and 228.6 mg/kg, respectively) were found in 24 and 48 h-fermented Spirulina, respectively. Fermentation increased the content of saturated fatty acids and omega-3 in Spirulina, while monounsaturated fatty acids and omega-6 were reduced. The addition of fermented Spirulina (FSp) significantly affected hardness, decreased lightness and yellowness, and increased the greenness of chewing candies. All chewing candy samples (with xylitol) prepared with 3 and 5 g of FSp and 0.2 µL of Citrus paradise essential oil received the highest scores for overall acceptability, and the highest intensity (0.052) of emotion “happy” was elicited by the sample group containing xylitol, agar, ascorbic acid, 3 g of FSp, and 0.1 µL of Mentha spicata essential oil. As an outcome of this research, one may conclude that fermented Spirulina has significant potential as an innovative ingredient in the production of healthier sucrose-free nutraceutical chewing candies.
Presence of Polyketide Synthase (PKS) Gene and Counterpart Virulence Determinants in Klebsiella pneumoniae Strains Enhances Colorectal Cancer Progression In-Vitro
Authors: Kaur Christina Parvinder , Iyadorai Thevambiga , Sears Cynthia , Roslani April Camilla , Vadivelu Jamuna , Samudi Chandramathi
Published: February 2023

Klebsiella pneumoniae (K. pneumoniae) colonizes the human gut and is a causative factor of pyogenic liver abscess (PLA). Retrospective studies conducted on K. pneumoniae PLA patients revealed subsequent CRC development in later years of their life with increasing prevalence of these strains harbouring polyketide synthase (PKS) genes. To our knowledge there are no known studies directly implicating K. pneumoniae with CRC to date. Our aims are to characterize K. pneumoniae isolates from CRC patients and investigate its effects on cell proliferation in vitro. K. pneumoniae isolates were characterized by screening virulence genes including polyketide synthase (PKS), biofilm assay, antibiotic susceptibility, and string test to determine hypervirulent (hvKp) strains. Solubilised antigens of selected K. pneumoniae isolates were co-cultured with primary colon cell lines and CRC cell lines (Stage I-IV) for 48 h. The enhancement of proliferation was measured through MTT and ECIS assay. Twenty-five percent of K. pneumoniae isolates were PKS-positive out of which 50% were hvKp strains. The majority of the isolates were from the more virulent serotype of K1 (30%) and K2 (50%). PKS-positive K. pneumoniae isolates did not possess genes to confer carbapenem resistance but instead were more highly associated with siderophore genes (aerobactin, enterobactin, and yersiniabactin) and allantoin metabolism genes (allS, allS2). Cell proliferation in primary colon, SW1116 (Stage I), and SW480 (Stage II) CRC cell lines were enhanced when co-cultured with PKS-positive K. pneumoniae antigens. ECIS revealed enhanced cell proliferation upon recurrent antigen exposure. This demonstrates the possible role that PKS-positive K. pneumoniae has in exacerbating CRC progression.
Effects of Temperature on Visible and Infrared Spectra of Mercury Minerals Analogues
Authors: Bott Nicolas , Brunetto Rosario , Doressoundiram Alain , Carli Cristian , Capaccioni Fabrizio , Langevin Yves , Perna Davide , Poulet François , Serventi Giovanna , Sgavetti Maria , Vetere Francesco , Perugini Diego , Pauselli Cristina , Borondics Ferenc , Sandt Christophe
Published: February 2023

Mercury’s peculiar orbit around the Sun (3:2 spin–orbit resonance) and lack of atmosphere result in one the widest temperature ranges experienced at the surface of a planetary body in the solar system. Temperature variations affect the physical and, therefore, spectral properties of minerals to varying degrees; thus, it is crucial to study them in the context of the upcoming arrival of the BepiColombo spacecraft in Mercury orbit in the fall of 2025. In this work, we heated and cooled analog materials (plagioclase and volcanic glasses) at temperatures representative of the hermean surface. With our experimental setup, we could measure near-infrared (1.0–3.5 μm) and thermal infrared (2.0–14.3 μm) reflectance spectra of our analogs at various temperatures during a heating (25–400 ∘C) or cooling cycle (−125–25 ∘C), allowing us to follow the evolution of the spectral properties of minerals. We also collected reflectance spectra in the visible domain (0.47–14.3 μm) before and after heating. In the visible spectra, we identified irreversible changes in the spectral slope (reddening) and the reflectance (darkening or brightening) that are possibly associated with oxidation, whereas the temperature had reversible effects (e.g., band shifts of from ten to a hundred nanometers towards greater wavelengths) on the infrared spectral features of our samples. These reversible changes are likely caused by the crystal lattice dilatation during heating. Finally, we took advantage of the water and ice present on/in our samples to study the different components of the absorption band at 3.0 μm when varying temperatures, which may be useful as a complement to future observations of the north pole of Mercury. The wavelength ranges covered by our measurements are of interest for the SIMBIO-SYS and MERTIS instruments, which will map the mineralogy of Mercury’s surface from spring 2026, and for which we selected useful spectral parameters that are proxies of surface temperature variations.
Discovery of Anti-Inflammatory Triterpenoid Glucosides from the Heritiera littoralis Dryand
Authors: Liang Xiaoqin , Niu Peng , Li Jun , Guan Xinlan , Zhang Yanjun , Li Jian
Published: February 2023

Two new triterpenoid glucosides, Heritiera A (1) and Heritiera B (2), and six known triterpenoid analogs (3–8) were isolated from Heritiera littoralis Dryand. Their structures were identified by comprehensive spectroscopic analyses and comparisons with the literature. The anti-inflammatory activity of the isolates from H. littoralis was evaluated using a lipopolysaccharide (LPS) stimulated RAW 264.7 cells model. The result showed that four triterpenoids exhibited potent anti-inflammatory activity. Among these compounds, compound 2 substantially inhibits the release of nitric oxide (NO) with an IC50 value of 10.33 μM. The triterpenoids from H. littoralis could be used as potential candidates for the development of new anti-inflammatory agents.
Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-Generated Protein–Ligand Structures: Towards Per-Target Scoring Functions
Authors: Pellicani Francesco , Dal Ben Diego , Perali Andrea , Pilati Sebastiano
Published: February 2023

In recent years, machine learning has been proposed as a promising strategy to build accurate scoring functions for computational docking finalized to numerically empowered drug discovery. However, the latest studies have suggested that over-optimistic results had been reported due to the correlations present in the experimental databases used for training and testing. Here, we investigate the performance of an artificial neural network in binding affinity predictions, comparing results obtained using both experimental protein–ligand structures as well as larger sets of computer-generated structures created using commercial software. Interestingly, similar performances are obtained on both databases. We find a noticeable performance suppression when moving from random horizontal tests to vertical tests performed on target proteins not included in the training data. The possibility to train the network on relatively easily created computer-generated databases leads us to explore per-target scoring functions, trained and tested ad-hoc on complexes including only one target protein. Encouraging results are obtained, depending on the type of protein being addressed.
Comparative Studies on Resampling Techniques in Machine Learning and Deep Learning Models for Drug-Target Interaction Prediction
Authors: Azlim Khan Azwaar Khan , Ahamed Hassain Malim Nurul Hashimah
Published: February 2023

The prediction of drug-target interactions (DTIs) is a vital step in drug discovery. The success of machine learning and deep learning methods in accurately predicting DTIs plays a huge role in drug discovery. However, when dealing with learning algorithms, the datasets used are usually highly dimensional and extremely imbalanced. To solve this issue, the dataset must be resampled accordingly. In this paper, we have compared several data resampling techniques to overcome class imbalance in machine learning methods as well as to study the effectiveness of deep learning methods in overcoming class imbalance in DTI prediction in terms of binary classification using ten (10) cancer-related activity classes from BindingDB. It is found that the use of Random Undersampling (RUS) in predicting DTIs severely affects the performance of a model, especially when the dataset is highly imbalanced, thus, rendering RUS unreliable. It is also found that SVM-SMOTE can be used as a go-to resampling method when paired with the Random Forest and Gaussian Naïve Bayes classifiers, whereby a high F1 score is recorded for all activity classes that are severely and moderately imbalanced. Additionally, the deep learning method called Multilayer Perceptron recorded high F1 scores for all activity classes even when no resampling method was applied.
Efficacy of TurmiZn, a Metallic Complex of Curcuminoids-Tetrahydrocurcumin and Zinc on Bioavailability, Antioxidant, and Cytokine Modulation Capability
Authors: DuBourdieu Dan , Talukder Jamil , Srivastava Ajay , Lall Rajiv , Panchal Shital , Kothari Charmy , Gupta Ramesh C.
Published: February 2023

Complexes of curcumin with metals have shown much-improved stability, solubility, antioxidant capability, and efficacy when compared to curcumin. The present research investigates the relative bioavailability, antioxidant, and ability to inhibit inflammatory cytokine production of a curcuminoid metal chelation complex of tetrahydrocurcumin-zinc-curcuminoid termed TurmiZn. In vitro uptake assay using pig intestinal epithelial cells showed that TurmiZn has an ~3-fold increase (p ≤ 0.01) in uptake compared to curcumin and a ~2-fold increase (p ≤ 0.01) over tetrahydrocurcumin (THC). In a chicken model, an oral 1-g dose of TurmiZn showed a ~2.5-fold increase of a specific metabolite peak compared to curcumin (p = 0.004) and a ~3-fold increase compared to THC (p = 0.001). Oral doses (5 g/Kg) of TurmiZn in rats also showed the presence of curcumin and THC metabolites in plasma, indicating bioavailability across cell membranes in animals. Determination of the antioxidant activity by a 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH) radical scavenging assay indicated that TurmiZn was about 13x better (p ≤ 0.0001) than curcumin and about 4X better (p ≤ 0.0001) than THC, in reducing free radicals. In vitro experiments further showed significant (p ≤ 0.01) reductions of lipopolysaccharide (LPS)-induced proinflammatory cytokines such as interleukin (IL) IL-6, IL-8, IL-15, IL-18, and tumor necrosis factor (TNF)-alpha, while showing a significant (p ≤ 0.01) increase of granulocyte-macrophage colony-stimulating factor (GM-CSF) in dog kidney cells. In vivo cytokine modulations were also observed when TurmiZn was fed for 6 weeks to newborn chickens. TurmiZn reduced IL-1 and IL-6, but significantly reduced (p ≤ 0.01) IL-10 levels while there was a concurrent significant (p = 0.02) increase in interferon gamma compared to controls. Overall, these results indicate that TurmiZn has better bioavailability and antioxidant capability than curcumin or THC and has the ability to significantly modulate cytokine levels. Thus, TurmiZn could be an excellent candidate for a novel ingredient that can be incorporated into food and supplements to help overall health during the aging process.
Kavalactone Kawain Impedes Urothelial Tumorigenesis in UPII-Mutant Ha-Ras Mice via Inhibition of mTOR Signaling and Alteration of Cancer Metabolism
Authors: Liu Zhongbo , Song Liankun , Xie Jun , Wu Xue-Ru , Gin Greg E. , Wang Beverly , Uchio Edward , Zi Xiaolin
Published: February 2023

UPII-mutant Ha-ras transgenic mice develop urothelial hyperplasia and low-grade papillary carcinoma, which mimics human non-muscle invasive bladder cancer (NMIBC). We investigated the effects and mechanisms of kawain, a main kavalactone in the kava plant, on oncogenic Ha-ras-driven urothelial carcinoma in these mice. The mice were fed at six weeks of age with vehicle control or kawain (6 g/kg) formulated food for approximately five months. Seventy-eight percent of the mice or more fed with kawain food survived more than six months of age, whereas only 32% control food-fed male mice survived, (p = 0.0082). The mean wet bladder weights (a surrogate for tumor burden) of UPII-mutant Ha-ras transgenic mice with kawain diet was decreased by approximately 56% compared to those fed with the control diet (p = 0.035). The kawain diet also significantly reduced the occurrence of hydronephrosis and hematuria in UPII-mutant Ha-ras transgenic mice. Histological examination and immunohistochemistry analysis revealed that vehicle control-treated mice displayed more urothelial carcinoma and Ki67-positive cells in the bladder compared to kawain treated mice. Global metabolic profiling of bladder tumor samples from mice fed with kawain food showed significantly more enrichment of serotonin and less abundance of xylulose, prostaglandin A2, D2 and E2 compared to those from control diet-fed mice, suggesting decreased shunting of glucose to the pentose phosphate pathway (PPP) and reduced inflammation. In addition, kawain selectively inhibited the growth of human bladder cancer cell lines with a significant suppression of 4E-BP1 expression and rpS6 phosphorylation. These observations indicate a potential impact of kawain consumption on bladder cancer prevention by rewiring the metabolic programs of the tumor cells.
Theoretical Study on the Origin of Abnormal Regioselectivity in Ring-Opening Reaction of Hexafluoropropylene Oxide
Authors: Yu Cui , Sang Yueqian , Li Yao , Xue Xiaosong
Published: February 2023

That nucleophiles preferentially attack at the less sterically hindered carbon of epoxides under neutral and basic conditions has been generally accepted as a fundamental rule for predicting the regioselectivity of this type of reaction. However, this rule does not hold for perfluorinated epoxides, such as hexafluoropropylene oxide (HFPO), in which nucleophiles were found to attack at the more hindered CF3 substituted β-C rather than the fluorine substituted α-C. In this contribution, we aim to shed light on the nature of this intriguing regioselectivity by density functional theory methods. Our calculations well reproduced the observed abnormal regioselectivities and revealed that the unusual regiochemical preference for the sterically hindered β-C of HFPO mainly arises from the lower destabilizing distortion energy needed to reach the corresponding ring-opening transition state. The higher distortion energy required for the attack of the less sterically hindered α-C results from a significant strengthening of the C(α)-O bond by the negative hyperconjugation between the lone pair of epoxide O atom and the antibonding C-F orbital.
How to Regulate the Migration Ability of Emulsions in Micro-Scale Pores: Droplet Size or Membrane Strength?
Authors: Sun Qi , Zhou Zhao-Hui , Han Lu , Zou Xin-Yuan , Li Guo-Qiao , Zhang Qun , Zhang Fan , Zhang Lei , Zhang Lu
Published: February 2023

Micro visualization has become an important means of solving colloid and interface scientific problems in enhanced oil recovery. It can establish a relationship between a series of performance evaluations of an oil-water interface under macroscopic dimensions and the actual application effect in confined space, and more truly and reliably reflect the starting and migration behavior of crude oil or emulsion in rock pores. In this article, zwitterionic surfactant alkyl sulfobetaine (ASB) and anionic extended surfactant alkyl polyoxypropylene sulfate (A145) were employed as flooding surfactants. The macroscopic properties of the surfactant solutions, such as the oil-water interfacial tension (IFT), the interfacial dilational rheology and the viscosity of crude oil emulsions, have been measured. At the same time, we link these parameters with the oil displacement effect in several visual glass models and confirm the main factors affecting the migration ability of emulsions in micro-scale pores. The experimental results show that ASB reduces the IFT through mixed adsorption with crude oil fractions. The flat arrangement of the large hydrophilic group of ASB molecules enhances the interactions between the surfactant molecules on the oil-water interface. Compared with sulfate, betaine has higher interfacial membrane strength and emulsion viscosity. A145 has a strong ability to reduce the IFT against crude oil because of the larger size effect of the PO chains at the oil side of the interface. However, the membrane strength of A145 is moderate and the emulsion does not show a viscosity-increasing effect. During the displacement process, the deformation ability of the front emulsions or oil banks is the main controlling factor of the displacement efficiency, which is determined by the membrane strength and emulsion viscosity. The strong interfacial membrane strength and the high emulsion viscosity are not conducive to the migration of droplets in pore throats and may result in low displacement efficiency.
Structure, Vibrational Spectra, and Cryogenic MatrixPhotochemistry of 6-Bromopyridine-2-carbaldehyde: From the Single Molecule of the Compound to the Neat Crystalline Material
Authors: Brito Anna Luiza B. , Lopes Susy , Ogruc Ildiz Gulce , Fausto Rui
Published: February 2023

6-Bromopyridine-2-carbaldehyde (abbreviated as BPCA) is used both as a building block in supramolecular chemistry and as a ligand for transition metal catalysts and luminescent complexes. In this study, the structure and vibrational spectra of BPCA were investigated in both the room temperature neat crystalline phase and for the compound isolated in cryogenic Ar, Kr and Xe matrices. The experimental studies were complemented by quantum chemical DFT(B3LYP)/6-311++G(d,p) calculations. For the crystalline compound, infrared and Raman spectra were obtained and interpreted. Comparison of the obtained infrared spectrum of the crystal with those obtained for the isolated molecules of BPCA in the studied cryomatrices helped to conclude that the intermolecular interactions in the crystal do not significantly perturb the intramolecular vibrational potential. Structural analysis further supports the existence of weak coupling between the intermolecular interactions and the structure of the constituting molecular units in crystalline state. The intermolecular interactions in the BPCA crystal were also evaluated by means of Hirshfeld analysis, which revealed that the most important interactions are weak and of the H…N, H…O, H…H, H…Br and Br…Br types. The conformer of BPCA present in the crystal was found to correspond to the most stable form of the isolated molecule (trans), which bears stabilizing C–H…O=C and C(=O)H…N interactions. This conformer was shown to be the single conformer present in the as-deposited cryogenic matrices prepared from the room temperature gaseous compound. Broadband UV irradiation of matrix-isolated BPCA (λ ≥ 235 nm) resulted in the conversion of the trans conformer into the higher-energy cis conformer, where repulsive C–H…H–C(=O) and C=OLP…LPN (where LP designates a lone electron pair) interactions are present, and decarbonylation of the compound with formation of 2-bromopyridine (plus CO). The decarbonylation reaction was found to be more efficient in the more polarizable Xe matrix, indicating stabilization of the radicals initially formed upon breaking of the C–C(HO) and C–H (aldehyde) bonds in this medium, and testifying the occurrence of the decarbonylation reaction with involvement of radical species. TD-DFT calculations were used to access the nature of the excited states associated with the observed UV-induced reactions. As a whole, this study provides fundamental data to understand the physicochemical behavior of the compound, bridging the properties of the isolated molecule to those of the neat crystalline com-pound. Such information is of fundamental importance for the understanding of the role of BPCA in supramolecular chemistry and to potentiate its applications in synthesis and as a ligand for transition metal catalysts and luminescent complexes.
Commercially Available Viola odorata Oil, Chemical Variability and Antimicrobial Activity
Authors: Orchard Ané , Moosa Tasneem , Motala Nabeelah , Kamatou Guy , Viljoen Alvaro , Vuuren Sandy van
Published: February 2023

Viola odorata L. oil is frequently recommended in the aromatherapeutic literature for treating respiratory, urinary, and skin infections; however, antimicrobial evidence is lacking. In addition, in aromatherapy, combinations of essential oils are predominantly utilized with the goal of achieving therapeutic synergy, yet no studies investigating the interaction of essential oil combinations with V. odorata oil exists. This study thus aimed to address these gaps by investigating the antimicrobial activity of three Viola odorata oil samples, sourced from different suppliers, independently and in combination with 20 different commercial essential oils, against micro-organisms involved in respiratory, skin, and urinary tract infections associated with global resistance trends. These pathogens include several of the ESKAPE pathogens (Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa and Enterobacter spp.) The chemical profile of the oils was determined using gas chromatography coupled with mass spectrometry. The minimum inhibitory concentrations (MIC) were determined using the broth micro-dilution method. The interactive profiles for the combinations were assessed by calculating the fractional inhibitory concentration index (ΣFIC). The main compounds varied across the three samples, and included phenethyl alcohol, isopropyl myristate, 2-nonynoic acid, methyl ester, α-terpineol, α-cetone, and benzyl acetate. The V. odorata oil samples displayed overall poor antimicrobial activity when tested alone; however, the antimicrobial activity of the combinations resulted in 55 synergistic interactions where the combination with Santalum austrocaledonicum resulted in the lowest MIC values as low as 0.13 mg/mL. The frequency of the synergistic interactions predominantly occurred against Klebsiella pneumoniae, Pseudomonas aeruginosa, Acinetobacter baumannii, and Enterococcus faecium with noteworthy MIC values ranging from 0.25–1.00 mg/mL. This study also reports on the variability of V. odorata oils sold commercially. While this warrants caution, the antimicrobial benefit in combination provides an impetus for further studies to investigate the therapeutic potential.
Exploring the Chemical Space of CYP17A1 Inhibitors Using Cheminformatics and Machine Learning
Authors: Yu Tianshi , Huang Tianyang , Yu Leiye , Nantasenamat Chanin , Anuwongcharoen Nuttapat , Piacham Theeraphon , Ren Ruobing , Chiang Ying-Chih
Published: February 2023

Cytochrome P450 17A1 (CYP17A1) is one of the key enzymes in steroidogenesis that produces dehydroepiandrosterone (DHEA) from cholesterol. Abnormal DHEA production may lead to the progression of severe diseases, such as prostatic and breast cancers. Thus, CYP17A1 is a druggable target for anti-cancer molecule development. In this study, cheminformatic analyses and quantitative structure–activity relationship (QSAR) modeling were applied on a set of 962 CYP17A1 inhibitors (i.e., consisting of 279 steroidal and 683 nonsteroidal inhibitors) compiled from the ChEMBL database. For steroidal inhibitors, a QSAR classification model built using the PubChem fingerprint along with the extra trees algorithm achieved the best performance, reflected by the accuracy values of 0.933, 0.818, and 0.833 for the training, cross-validation, and test sets, respectively. For nonsteroidal inhibitors, a systematic cheminformatic analysis was applied for exploring the chemical space, Murcko scaffolds, and structure–activity relationships (SARs) for visualizing distributions, patterns, and representative scaffolds for drug discoveries. Furthermore, seven total QSAR classification models were established based on the nonsteroidal scaffolds, and two activity cliff (AC) generators were identified. The best performing model out of these seven was model VIII, which is built upon the PubChem fingerprint along with the random forest algorithm. It achieved a robust accuracy across the training set, the cross-validation set, and the test set, i.e., 0.96, 0.92, and 0.913, respectively. It is anticipated that the results presented herein would be instrumental for further CYP17A1 inhibitor drug discovery efforts.
Toward Achieving Rapid Estimation of Vitamin C in Citrus Peels by NIR Spectra Coupled with a Linear Algorithm
Authors: Zhang Weiqing , Lin Mei , He Hongju , Wang Yuling , Wang Jingru , Liu Hongjie
Published: February 2023

Citrus peels are rich in bioactive compounds such as vitamin C and extraction of vitamin C is a good strategy for citrus peel recycling. It is essential to evaluate the levels of vitamin C in citrus peels before reuse. In this study, a near-infrared (NIR)-based method was proposed to quantify the vitamin C content of citrus peels in a rapid way. The spectra of 249 citrus peels in the 912–1667 nm range were acquired, preprocessed, and then related to measured vitamin C values using the linear partial least squares (PLS) algorithm, indicating that normalization correction (NC) was more suitable for spectral preprocessing and NC-PLS model built with full NC spectra (375 wavelengths) showed a better performance in predicting vitamin C. To accelerate the predictive process, wavelength selection was conducted, and 15 optimal wavelengths were finally selected from NC spectra using the stepwise regression (SR) method, to predict vitamin C using the multiple linear regression (MLR) algorithm. The results showed that SR-NC-MLR model had the best predictive ability with correlation coefficients (rP) of 0.949 and root mean square error (RMSEP) of 14.814 mg/100 mg in prediction set, comparable to the NC-PLS model in predicting vitamin C. External validation was implemented using 40 independent citrus peels samples to validate the suitability of the SR-NC-MLR model, obtaining a good correlation (R2 = 0.9558) between predicted and measured vitamin C contents. In conclusion, it was reasonable and feasible to achieve the rapid estimation of vitamin C in citrus peels using NIR spectra coupled with MLR algorithm.
Connection between Osteoarthritis and Nitric Oxide: From Pathophysiology to Therapeutic Target
Authors: Jiang Huanyu , Ji Piyao , Shang Xiaobin , Zhou Yan
Published: February 2023

Osteoarthritis (OA), a disabling joint inflammatory disease, is characterized by the progressive destruction of cartilage, subchondral bone remodeling, and chronic synovitis. Due to the prolongation of the human lifespan, OA has become a serious public health problem that deserves wide attention. The development of OA is related to numerous factors. Among the factors, nitric oxide (NO) plays a key role in mediating this process. NO is a small gaseous molecule that is widely distributed in the human body, and its synthesis is dependent on NO synthase (NOS). NO plays an important role in various physiological processes such as the regulation of blood volume and nerve conduction. Notably, NO acts as a double-edged sword in inflammatory diseases. Recent studies have shown that NO and its redox derivatives might be closely related to both normal and pathophysiological joint conditions. They can play vital roles as normal bone cell-conditioning agents for osteoclasts, osteoblasts, and chondrocytes. Moreover, they can also induce cartilage catabolism and cell apoptosis. Based on different conditions, the NO/NOS system can act as an anti-inflammatory or pro-inflammatory agent for OA. This review summarizes the studies related to the effects of NO on all normal and OA joints as well as the possible new treatment strategies targeting the NO/NOS system.
A Low Concentration of Citreoviridin Prevents Both Intracellular Calcium Deposition in Vascular Smooth Muscle Cell and Osteoclast Activation In Vitro
Authors: Jeong Seongtae , Lee Bok-Sim , Jung Seung Eun , Yoon Yoojin , Song Byeong-Wook , Kim Il-Kwon , Choi Jung-Won , Kim Sang Woo , Lee Seahyoung , Lim Soyeon
Published: February 2023

Vascular calcification (VC) and osteoporosis are age-related diseases and significant risk factors for the mortality of elderly. VC and osteoporosis may share common risk factors such as renin-angiotensin system (RAS)-related hypertension. In fact, inhibitors of RAS pathway, such as angiotensin type 1 receptor blockers (ARBs), improved both vascular calcification and hip fracture in elderly. However, a sex-dependent discrepancy in the responsiveness to ARB treatment in hip fracture was observed, possibly due to the estrogen deficiency in older women, suggesting that blocking the angiotensin signaling pathway may not be effective to suppress bone resorption, especially if an individual has underlying osteoclast activating conditions such as estrogen deficiency. Therefore, it has its own significance to find alternative modality for inhibiting both vascular calcification and osteoporosis by directly targeting osteoclast activation to circumvent the shortcoming of ARBs in preventing bone resorption in estrogen deficient individuals. In the present study, a natural compound library was screened to find chemical agents that are effective in preventing both calcium deposition in vascular smooth muscle cells (vSMCs) and activation of osteoclast using experimental methods such as Alizarin red staining and Tartrate-resistant acid phosphatase staining. According to our data, citreoviridin (CIT) has both an anti-VC effect and anti-osteoclastic effect in vSMCs and in Raw 264.7 cells, respectively, suggesting its potential as an effective therapeutic agent for both VC and osteoporosis.
Fluorinated Human Serum Albumin as Potential 19F Magnetic Resonance Imaging Probe
Authors: Mitin Dmitry E. , Chubarov Alexey S.
Published: February 2023

Fluorinated human serum albumin conjugates were prepared and tested as potential metal-free probes for 19F magnetic resonance imaging (MRI). Each protein molecule was modified by several fluorine-containing compounds via the N-substituted natural acylating reagent homocysteine thiolactone. Albumin conjugates retain the protein’s physical and biological properties, such as its 3D dimensional structure, aggregation ability, good solubility, proteolysis efficiency, biocompatibility, and low cytotoxicity. A dual-labeled with cyanine 7 fluorescence dye and fluorine reporter group albumin were synthesized for simultaneous fluorescence imaging and 19F MRI. The preliminary in vitro studies show the prospects of albumin carriers for multimodal imaging.
Efficacy of Hydroponically Cultivated Saffron in the Preservation of Retinal Pigment Epithelium
Authors: Di Paolo Mattia , Corsi Francesca , Maggi Maria , Nardi Luca , Bisti Silvia , Piano Ilaria , Gargini Claudia
Published: February 2023

Saffron treatment is a broad-spectrum therapy used for several retinal diseases, and its effectiveness depends on a particular molecular composition (REPRON® saffron). Its production requires specific crops and procedures that, together with low yields, make this spice expensive. To reduce costs, the use of hydroponic crops is gradually increasing. In this study, we tested the protective properties of a hydroponic saffron (sH) batch in models of retinal pigmented epithelium (RPE) degeneration. ARPE-19 cells were pretreated with 40 µg/mL saffron and exposed to different types of damage: excess light and retinol (LE + RET) or oxidative stress (H2O2). After analyzing the composition of all saffron types with spectroscopy, we performed cell viability and immunofluorescence analysis for both protocols. We compared the sH results with those of a validated batch of saffron REPRON® (sR) and those of a saffron non-REPRON® (sNR) batch. sH and sR, which we found had the same chemical composition, were more effective than sNR in increasing cell survival and attenuating the morphological changes related to apoptosis. In conclusion, hydroponic culturing is a suitable strategy to produce high-quality saffron to reduce costs and increase the accessibility of this promising treatment for retinal degeneration.
Structural Significance of Hydrophobic and Hydrogen Bonding Interaction for Nanoscale Hybridization of Antiseptic Miramistin Molecules with Molybdenum Disulfide Monolayers
Authors: Goloveshkin Alexander S. , Lenenko Natalia D. , Naumkin Alexander V. , Golub Alexandre S.
Published: February 2023

This paper reports an easy route to immobilize the antiseptic drug miramistin (MR) molecules between the sheets of molybdenum disulfide, known for excellent photothermal properties. Two hybrid layered compounds (LCs) with regularly alternating monolayers of MR and MoS2, differing in thickness of organic layer are prepared and studied by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), density functional theory (DFT) calculations and quantum theory of atoms in molecules (QTAIM) topological analysis. The obtained structural models elucidate the noncovalent interaction network of MR molecules confined in the two-dimensional spacing surrounded by sulfide sheets. It emerged that the characteristic folded geometry of MR molecule previously evidenced for pure miramistin is preserved in the hybrid structures. Quantification of the energetics of bonding interactions unveils that the most important contribution to structure stabilization of both compounds is provided by the weak but numerous CH…S bonding contacts. They are accompanied by the intra- and inter-molecular interactions within the MR layers, with dominating bonding effect of intermolecular hydrophobic interaction. The results obtained in the models provide a comprehensive understanding of the driving forces controlling the assembly of MR and MoS2 and may lead towards the development of novel promising MoS2-based photothermal therapeutic agents.
Aggregation-Based Bacterial Separation with Gram-Positive Selectivity by Using a Benzoxaborole-Modified Dendrimer
Authors: Mikagi Ayame , Takahashi Yotaro , Kanzawa Nobuyuki , Suzuki Yota , Tsuchido Yuji , Hashimoto Takeshi , Hayashita Takashi
Published: February 2023

Antimicrobial-resistant (AMR) bacteria have become a critical global issue in recent years. The inefficacy of antimicrobial agents against AMR bacteria has led to increased difficulty in treating many infectious diseases. Analyses of the environmental distribution of bacteria are important for monitoring the AMR problem, and a rapid as well as viable pH- and temperature-independent bacterial separation method is required for collecting and concentrating bacteria from environmental samples. Thus, we aimed to develop a useful and selective bacterial separation method using a chemically synthesized nanoprobe. The metal-free benzoxaborole-based dendrimer probe BenzoB-PAMAM(+), which was synthesized from carboxy-benzoxaborole and a poly(amidoamine) (PAMAM) dendrimer, could help achieve Gram-positive bacterial separation by recognizing Gram-positive bacterial surfaces over a wide pH range, leading to the formation of large aggregations. The recognition site of benzoxaborole has a desirable high acidity and may therefore be responsible for the improved Gram-positive selectivity. The Gram-positive bacterial aggregation was then successfully collected by using a 10 μm membrane filter, with Gram-negative bacteria remaining in the filtrate solution. BenzoB-PAMAM(+) will thus be useful for application in biological analyses and could contribute to further investigations of bacterial distributions in environmental soil or water.