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33 pages, 8195 KB  
Article
Sedimentary Characteristics of the Wufeng–Longmaxi Formation Shales and Their Controlling Mechanisms on Shale Gas Accumulation in the Mugan Syncline, Northeastern Yunnan, China
by Hao Ma, Junbin Chen, Nianfeng Li, Hua Chen, Bin Liu and Siqi Xiao
Processes 2026, 14(11), 1807; https://doi.org/10.3390/pr14111807 - 1 Jun 2026
Viewed by 272
Abstract
The Mugan Syncline in northeastern Yunnan represents a significant relay area for shale gas exploration in China. However, due to the combined effects of tectonic superimposition and sedimentary heterogeneity, systematic investigations into the intervals hosting high-quality shales and the coupling relationships among microfacies, [...] Read more.
The Mugan Syncline in northeastern Yunnan represents a significant relay area for shale gas exploration in China. However, due to the combined effects of tectonic superimposition and sedimentary heterogeneity, systematic investigations into the intervals hosting high-quality shales and the coupling relationships among microfacies, reservoir quality, and gas-bearing properties remain insufficient. The core objective of this study is to establish a high-resolution microfacies framework and to quantitatively elucidate the multi-parameter coupling mechanisms by which microfacies control organic matter enrichment, pore development, and gas storage capacity in this structurally complex, basin-margin setting. By integrating core observations, thin-section petrography, scanning electron microscopy (SEM), whole-rock X-ray diffraction (XRD), total organic carbon (TOC) analysis, trace-element geochemistry, and well-logging data, we establish a stratigraphic subdivision and cross-well correlation framework for the Wufeng (WF) Formation and the Long11 submember. Furthermore, a lithofacies (microfacies) identification scheme based on a “TOC + siliceous (quartz + feldspar)–carbonate–clay” ternary classification is applied. The results reveal the following: (1) Based on the locally developed erosional contact at the boundary between the Longmaxi (LMX) Formation and the underlying Guanyinqiao Formation, the WF Formation in the study area can be subdivided into two submembers, whereas the Long11 submember comprises four sublayers. The thicknesses of the Long11-1 through Long11-3 sublayers range from 21.42 to 25.47 m, exhibiting a subtle northward-thickening trend. In contrast, the Long11-4 sublayer displays a relatively uniform thickness and high stratigraphic continuity of shale deposition. (2) Based on TOC content and ternary mineral composition, the shales are classified into four lithofacies associations and sixteen lithofacies subtypes. The main favorable microfacies assemblages are identified as high-carbon siliceous/calcareous shale (C-1), high-carbon calcareous/siliceous mixed shale (M-1), carbon-rich argillaceous siliceous shale (S-3), and high-carbon siliceous/argillaceous mixed shale (M-2). (3) High-quality shales (TOC > 2%) are predominantly developed in the upper member of the WF Formation and in the Long11-1 through Long11-4 sublayers. Their lateral distribution is markedly controlled by variations in paleotopography and terrigenous sediment supply. (4) The microfacies exert a synergistic control on shale gas enrichment. Carbon-rich argillaceous siliceous and siliceous-rich microfacies generally correspond to higher TOC contents and better-developed organic-matter pores. Siliceous-rich and mixed microfacies exert a positive influence on pore preservation and rock brittleness. The gas-bearing properties are influenced not only by TOC content but also by pore structure, mineral composition, and tectonic preservation conditions. The findings of this study provide a scientific basis for the prediction of shale gas sweet spots and the optimization of target intervals in the Mugan Syncline and other structurally and sedimentologically complex regions of northeastern Yunnan. Full article
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21 pages, 18511 KB  
Article
ARumenamides as Multitarget Ion Channel Modulators: Insights from Fenestration-Focused Docking, ADMET Profiling, and Molecular Dynamics
by Mena Abdelsayed and Yassir Boulaamane
Int. J. Mol. Sci. 2026, 27(11), 4786; https://doi.org/10.3390/ijms27114786 - 26 May 2026
Viewed by 395
Abstract
Voltage-gated ion channels are central regulators of cardiac, neuronal, and skeletal muscle excitability, and their dysfunction underlies a wide spectrum of channelopathies, including arrhythmias and neuromuscular disorders. While conventional ion channel therapeutics typically target a single pore-binding site, emerging evidence supports the therapeutic [...] Read more.
Voltage-gated ion channels are central regulators of cardiac, neuronal, and skeletal muscle excitability, and their dysfunction underlies a wide spectrum of channelopathies, including arrhythmias and neuromuscular disorders. While conventional ion channel therapeutics typically target a single pore-binding site, emerging evidence supports the therapeutic potential of polypharmacological compounds capable of modulating multiple channel subtypes. ARumenamides represent a novel class of sulfonamide-based ligands originally identified as fenestration-targeting sodium channel modulators; however, their cross-family binding mechanisms and multitarget potential remain incompletely defined. Here, we employed an integrated structure-based computational workflow combining molecular docking, in silico ADMET profiling, and long-timescale (250 ns) molecular dynamics simulations to systematically evaluate 20 ARumenamide derivatives across 15 voltage-gated sodium, calcium, and potassium channel structures. Docking analyses revealed broad multitarget binding profiles, with several compounds exhibiting high predicted affinity across cardiac, neuronal, and skeletal muscle channel isoforms. ADMET predictions demonstrated favorable intestinal absorption and metabolic safety for most candidates, although solubility and mutagenicity liabilities were identified for select derivatives. Detailed molecular dynamics simulations of prioritized compounds (AR-310, AR-769, and AR-946) uncovered site-specific binding behaviors and conformational effects. AR-769 exhibited exceptional stability at both fenestration and central pore sites of Cav1.2, associated with persistent hydrogen-bond networks, reduced protein flexibility, and a well-defined free energy minimum. In contrast, AR-310 and AR-946 displayed selective stability within Nav1.4 fenestrations and the Kv4.3 central pore, respectively, highlighting how subtle chemical features bias binding site preference and dynamic retention. Collectively, these findings establish a structure–dynamics framework for rational design of ARumenamide-based multitarget ion channel modulators. Our results demonstrate that fenestration-focused binding can support sustained ligand engagement without obligatory pore occlusion, offering a mechanistically distinct strategy for developing next-generation polypharmacological therapeutics for cardiac and neuromuscular disorders. Full article
(This article belongs to the Section Molecular Biology)
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17 pages, 3455 KB  
Article
Coordinated Cell-Wall and Starch Maturation Is Associated with Winter-Harvest Quality in Sparganium stoloniferum Tubers
by Xilong Qian, Maoqi Pan, Jingying Zhang, Qinan Liu, Fan Yang, Chanchan Liu, Mengru Sang and Qinan Wu
Int. J. Mol. Sci. 2026, 27(10), 4566; https://doi.org/10.3390/ijms27104566 - 19 May 2026
Viewed by 254
Abstract
Sparganium stoloniferum tubers (SL), known medicinally as Sparganii Rhizoma, are commonly considered superior at the winter-harvest stage, when they show the traditional quality traits of heavy weight and firm texture. However, the developmental basis of this quality phenotype remains insufficiently understood. This study [...] Read more.
Sparganium stoloniferum tubers (SL), known medicinally as Sparganii Rhizoma, are commonly considered superior at the winter-harvest stage, when they show the traditional quality traits of heavy weight and firm texture. However, the developmental basis of this quality phenotype remains insufficiently understood. This study aimed to determine how tissue organization, cell-wall architecture, starch deposition, and related transcriptional patterns are associated with winter-harvest quality in SL. By comparing SL at different developmental stages, we found that maturation was accompanied by reduced moisture content, increased tuber density, higher parenchyma cell density, progressive cell-wall thickening, and marked starch accumulation. Laser scanning confocal microscopy (LSCM), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) observations further revealed thickened multilamellar cell walls and abundant clustered or compound-like starch bodies in mature SL. Starch isolated from mature SL displayed an A-type crystalline pattern, short-range order, and high gelatinization and pasting temperatures, indicating an ordered and thermally stable starch matrix. Cell-wall Fourier-transform infrared spectroscopy (FTIR) and solid-state nuclear magnetic resonance (NMR) analyses showed a predominantly polysaccharide-rich framework with subtle maturation-associated changes in aromatic- and methoxy-associated wall signals. Transcript-guided pathway analysis, supported by reverse transcription quantitative polymerase chain reaction (RT–qPCR)validation, suggested developmental shifts in carbohydrate metabolism, lipid-related metabolism, and gibberellin-associated transcriptional patterns. Together, these findings indicate that winter-harvest quality in SL is associated with coordinated tissue consolidation, cell-wall maturation, starch deposition, and transcriptional reprogramming, providing a structural and molecular framework for understanding the traditional firm-texture trait of S. stoloniferum. Full article
(This article belongs to the Special Issue Beyond the Gene: Molecular Circuits Shaping Plant Cells and Tissues)
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24 pages, 17172 KB  
Article
Seismic Stratigraphy and Sedimentology of the Post-Rift Lower Paleogene Sedimentary Succession in the Northern Norwegian North Sea: Implications for New Potential Stratigraphic Petroleum Plays
by Ali Al Janabi, Camelia Knapp, Ziyad Albesher, Mohammad A. Abdelwahhab, Mahmoud Leila and Ahmed A. Radwan
Geosciences 2026, 16(5), 184; https://doi.org/10.3390/geosciences16050184 - 4 May 2026
Viewed by 906
Abstract
In the northern Norwegian North Sea, the Lower Paleogene post-rift succession constitutes an underexplored interval with considerable potential for stratigraphic petroleum plays. Nevertheless, predicting its subsurface prospectivity remains hindered by persistent uncertainties in facies architecture, depositional heterogeneity, and reservoir quality. To address these [...] Read more.
In the northern Norwegian North Sea, the Lower Paleogene post-rift succession constitutes an underexplored interval with considerable potential for stratigraphic petroleum plays. Nevertheless, predicting its subsurface prospectivity remains hindered by persistent uncertainties in facies architecture, depositional heterogeneity, and reservoir quality. To address these uncertainties, the present study integrates relative geologic time (RGT)-based seismic stratigraphic interpretation, spectral decomposition, sedimentary facies analysis, and litho-saturation assessment, primarily constrained by seismic and well-log datasets, to evaluate the Paleocene post-rift Lista Formation in the northern Norwegian North Sea. The results reveal the presence of Paleocene mass-transport deposit (MTD) complexes associated with axial lobe sandstones of submarine fan systems. These MTD complexes exhibit pronounced vertical and lateral facies transitions into low-density turbidites, debrites, and hemipelagic drapes, together forming an effective stratigraphic framework for hydrocarbon entrapment. Although the Lista submarine-fan sandstones are relatively thin, typically ranging from a few centimeters to decimeters in thickness, they display favorable reservoir characteristics. Litho-saturation analysis indicates preserved porosity and low water saturation (<20%), supporting their potential as effective hydrocarbon storage intervals. Distal fan-lobe sandstones, despite their limited thickness, show encouraging reservoir quality, whereas thicker low stand systems tract (LST) accumulations and time-equivalent carbonate mound complexes appear to have developed within more proximal structural domains. This proximal-to-distal facies organization reflects the dynamic interaction between tectonically inherited accommodation space and sediment-routing pathways during the early Paleocene. Overall, the findings highlight the significant petroleum prospectivity of the Paleocene post-rift succession in the northern Norwegian North Sea. The stratigraphic juxtaposition of sand-prone submarine-fan lobes against hemipelagic sealing intervals, combined with heterogeneity imposed by syn-rift structural inheritance, generates a highly favorable architecture for stratigraphic trapping. More broadly, the integrated workflow presented here enhances the predictive mapping of subtle stratigraphic traps within post-rift successions and provides a robust framework for reducing exploration uncertainty in analogous basins. Full article
(This article belongs to the Section Sedimentology, Stratigraphy and Palaeontology)
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23 pages, 3799 KB  
Review
Overview of Cytogenetics in the Subtribe Orchidinae (Orchidaceae) in the Mediterranean Region
by Alessio Turco, Robert Philipp Wagensommer, Antonella Albano, Pietro Medagli, Enrico Vito Perrino and Saverio D’Emerico
Plants 2026, 15(9), 1361; https://doi.org/10.3390/plants15091361 - 29 Apr 2026
Viewed by 454
Abstract
In the Mediterranean region, for over 150 species belonging to the subtribe Orchidinae, chromosome number has been documented and found to range from 2n = 32 to 2n = 42. This work renews and updates chromosome numbers and reports a karyomorphological comparison between [...] Read more.
In the Mediterranean region, for over 150 species belonging to the subtribe Orchidinae, chromosome number has been documented and found to range from 2n = 32 to 2n = 42. This work renews and updates chromosome numbers and reports a karyomorphological comparison between species with 32 or 36 chromosomes and species with 40 or 42 chromosomes. Notably, in the 32,36-chromosome group, species within the genus Anacamptis s.l. show substantially similar karyomorphology, although some species exhibit differences in chromosome structure and heterochromatin distribution. In contrast, in the 40,42-chromosome group, the chromosomes are comparatively smaller and therefore difficult to sort into karyotypes when standard staining techniques are used. However, the two groups display distinct heterochromatin patterns, particularly in centromeric and telomeric regions. Given the growing body of information in this field, a review of current cytogenetic knowledge is warranted. In this report, the authors present classical and molecular cytogenetic data and highlight important aspects of karyotypic evolution in Orchidinae. Traditional karyotypic analysis, based on stained mitotic chromosomes, can be used to distinguish and identify taxonomic groups. Karyomorphometric studies in particular reveal subtle differences between closely related chromosome sets within Orchidinae. Furthermore, wide variation among genera in terms of heterochromatin content was observed. Further comparative data between the two above-mentioned groups are summarized. Full article
(This article belongs to the Special Issue Orchid Diversity in Mediterranean-Type Climate Regions in the World)
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18 pages, 60393 KB  
Article
Mineralogical Characteristics of White Nephrite from Dikou, Fujian Province, Southeastern China
by Shuo Ran and Yingxin Liu
Crystals 2026, 16(5), 284; https://doi.org/10.3390/cryst16050284 - 24 Apr 2026
Viewed by 577
Abstract
Nephrite is a significant jade resource, and systematic investigation of its deposits contributes to regional metallogenic synthesis and exploration targeting. The recently discovered white nephrite deposit in the Dikou area, Fujian Province, remains inadequately characterized. This study presents a comprehensive mineralogical investigation employing [...] Read more.
Nephrite is a significant jade resource, and systematic investigation of its deposits contributes to regional metallogenic synthesis and exploration targeting. The recently discovered white nephrite deposit in the Dikou area, Fujian Province, remains inadequately characterized. This study presents a comprehensive mineralogical investigation employing polarizing microscopy, scanning electron microscopy, electron probe microanalysis, X-ray powder diffraction and laser Raman spectroscopy to elucidate the mineralogical and petrochemical characteristics of Dikou nephrite and constrain its genesis. The results demonstrate that tremolite constitutes the predominant mineral phase, accompanied by abundant diopside and quartz, with minor dolomite, prehnite, and apatite. Based on subtle compositional variations, tremolite can be categorized into two generations: early metasomatic Tr-I and late-stage Tr-II. All tremolite samples exhibit Fe-depleted, Mg-enriched composition with Mg# > 0.99. The mineral assemblage and textural relationships record multiple episodes of hydrothermal metasomatism. Integrated with the regional geological constraints, the deposit formation is genetically linked to the Neoproterozoic–Early Paleozoic ocean–continent transition of the South China Plate and is classified as D-type nephrite. The Dikou nephrite exhibits the mineral assemblage typical of dolomite-related deposits, displaying a distinctive felt-like fibrous texture that yields a homogeneous structure and superior aesthetic quality. Its Fe-depleted composition imparts a notably lighter coloration relative to D-type nephrite from other deposits. This study advances understanding of Dikou nephrite genesis, highlights the diversity of metallogenic environments in Fujian Province, and provides a theoretical framework for exploration of analogous deposits. Full article
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19 pages, 16712 KB  
Article
Petrological and Geochemical Characteristics of the Lower Cambrian Shuijingtuo Formation in the Middle Yangtze Block, South China: Implications for Organic Matter Accumulation on Carbonate Platform
by Baomin Zhang, Quansheng Cai, Guotao Zhang, Oumar Ibrahima Kane, Lin Chen, An Liu, Peng Zhou and Ruyue Wang
J. Mar. Sci. Eng. 2026, 14(9), 762; https://doi.org/10.3390/jmse14090762 - 22 Apr 2026
Viewed by 479
Abstract
Understanding the development characteristics and controlling factors of organic-rich shales in carbonate platform settings is essential for predicting their distribution and assessing their natural gas exploration potential. However, the mechanisms governing the accumulation of such shales in these specific sedimentary environments remain poorly [...] Read more.
Understanding the development characteristics and controlling factors of organic-rich shales in carbonate platform settings is essential for predicting their distribution and assessing their natural gas exploration potential. However, the mechanisms governing the accumulation of such shales in these specific sedimentary environments remain poorly constrained, and the lack of integrated petrological and geochemical studies limits accurate evaluation of their resource potential. The key objective of this study is to investigate the development characteristics and formation mechanisms of organic-rich shales within intraplatform depressions. To address this objective, we conducted a comprehensive petrological and geochemical analysis of the Cambrian Shuijingtuo Formation organic-rich shale deposits deposited in a carbonate platform setting, particularly from Well EYY3 in Western Hubei, Central Yangtze region. The obtained results indicate that total organic carbon (TOC) contents in the Shuijingtuo Formation can reach up to 4.77%, with a thickness of approximately 9.5 m for shales containing over 2% TOC. Vertically, TOC content exhibits a rapid increase at the base, followed by a gradual decline toward the top, reflecting the evolution of depositional environments. The characteristics of organic-rich shale indicate a significant presence of carbonate minerals, which increase in concentration, alongside tuff lenticular bodies and lithological transition surfaces between tuff and shale. While the longitudinal variation of SiO2 content in shale is subtle, there is a slight increase in land-sourced clasts and excess silica, and TOC has a significant positive correlation. At the base of the Shuijingtuo Formation, redox parameters, including U-EF and Mo-EF, display a rapid increase followed by a gradual decrease. Conversely, changes in Ni-EF, which indicate paleoproductivity, are less pronounced, and their correlation with TOC is relatively poor. These findings suggest that rapid sea-level rise associated with Cambrian transgressions was the main factor influencing organic matter enrichment in the carbonate platform depressions. This rise supplied nutrients and silica-rich organisms, altering the biological landscape and fostering anoxic conditions in the intraplatform depressions, promoting organic-rich shale formation. As sea levels declined, water circulation became restricted, leading to oxidation of shallow water bodies, decreased paleoproductivity, and shale deposits transitioned to tuff. Therefore, organic-rich shale can also be developed on carbonate platforms, with its formation primarily controlled by fluctuations in sea level. During highstand periods, intraplatform depressions may serve as favorable zones for shale gas exploration. Full article
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6 pages, 623 KB  
Proceeding Paper
Neocaridina (Cherry Shrimp) Sex Identification Using You Only Look Once Version 9
by Joshua Rei Y. Abundo, Jesus Raphael C. Aquino and Jocelyn F. Villaverde
Eng. Proc. 2026, 134(1), 54; https://doi.org/10.3390/engproc2026134054 - 16 Apr 2026
Viewed by 823
Abstract
Cherry shrimp (Neocaridina davidi) are a popular ornamental freshwater species known for their bright colors and ability to thrive in a variety of tank environments. However, due to their small size and the subtle differences between males and females, it can [...] Read more.
Cherry shrimp (Neocaridina davidi) are a popular ornamental freshwater species known for their bright colors and ability to thrive in a variety of tank environments. However, due to their small size and the subtle differences between males and females, it can be challenging to determine their sex. A You Only Look Once Version 9 (YOLOv9) object identification model and a Raspberry Pi 4-based system are used in this study to infer and classify the sex of cherry shrimp. A graphical user interface facilitates image collection and classification and displays the results. We developed a Raspberry Pi 4-based device with a camera module that captures images of cherry shrimp and integrated a DynamicDet architecture with Programmable Gradient Information and Generalized Efficient Layer Aggregation Networks to classify the sex of cherry shrimp. We evaluated the performance of the model using a confusion matrix to measure the accuracy of the sex classification. A confusion matrix was used to assess the collected data, and the system achieved an accuracy of 85.00%. The researchers suggest expanding the dataset to include more color variations, focusing on adding more robust male shrimp datasets, enabling the device to function without an enclosure, and updating the technology for faster inference. Full article
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9 pages, 1166 KB  
Proceeding Paper
Development of Transactional Filipino Sign Language Recognition System Using MediaPipe and Gated Recurrent Units
by Angela Cardano, Franz Railey Columna and Jocelyn Villaverde
Eng. Proc. 2026, 134(1), 47; https://doi.org/10.3390/engproc2026134047 - 14 Apr 2026
Viewed by 722
Abstract
Persistent communication barriers for the deaf and hard-of-hearing community in the Philippines are addressed in this study by developing a Filipino Sign Language Recognition (SLR) system. The system focuses on transactional signs commonly used in commercial environments such as markets and public facilities, [...] Read more.
Persistent communication barriers for the deaf and hard-of-hearing community in the Philippines are addressed in this study by developing a Filipino Sign Language Recognition (SLR) system. The system focuses on transactional signs commonly used in commercial environments such as markets and public facilities, thereby filling a gap left by existing SLR models. A vision-based approach was adopted, employing MediaPipe for landmark detection and Gated Recurrent Units for translating signs into text. To train the model, a custom dataset comprising 1065 video samples of 26 transactional signs was created, accounting for subtle variations in individual signing styles. The complete system was implemented on a Raspberry Pi 5 equipped with a webcam and touchscreen display. When evaluated on unseen data, the system achieved a recognition accuracy of 87%, demonstrating its potential for real-world applications in supporting commercial interactions for deaf and hard-of-hearing individuals. Full article
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24 pages, 23809 KB  
Article
Archeometrical Study of a Mural Painting in the a fresco Technique Discovered in Tomis (Constanța, Romania): Applicability in the Conservation and Restoration Process
by Romeo Gheorghiță, Aurel Mototolea, Irina Sodoleanu, Gheorghe Niculescu, Zizi-Ileana Baltă, Corina Ițcuș and Margareta-Simina Stanc
Quaternary 2026, 9(2), 29; https://doi.org/10.3390/quat9020029 - 3 Apr 2026
Viewed by 1048
Abstract
The main objective of the present study is to reveal the palette of pigments and the other specific constituent materials as well as the techniques used by the Roman artists to create the mural paintings discovered in the ancient city of Tomis, [...] Read more.
The main objective of the present study is to reveal the palette of pigments and the other specific constituent materials as well as the techniques used by the Roman artists to create the mural paintings discovered in the ancient city of Tomis, the modern-day Constanţa, Romania’s largest seaport and a major tourist hub on the Black Sea. This paper is an archeometric study based on the physical, chemical and biological analyses of the archeological Roman mural painting fragments from the ancient city of Tomis dating from the 5th to 6th century A.D. and to our knowledge is among the very few research studies carried out so far on the ancient Roman wall painting discovered in Romania. The methods of scientific investigation employed directly on the archeological fragments, on samples taken from the fragments and on the cross-sections prepared from the samples were: optical microscopy (OM), digital microscopy, X-ray fluorescence spectrometry (XRF) and attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR). Examination and analysis of the archeological mural fragments revealed that the painted fragments consist of ground support and successive layers of color displaying specific characteristics of the artistic technique, such as imitation of marble cladding or meticulous smoothing of the surface to achieve a glossy and compact finish. It was also found that fragments exhibit subtle variations in different colors, identified in general terms, showing seven color tones: cinnabar red, red-violet, red ochre, yellow ochre, white, gray-blue, gray-black and black. The physical–chemical and biological analyses carried out provide the diagnosis and theoretical basis for choosing an appropriate conservation methodology and the correct restoration treatment of the discovered mural painting, with a view to its museum display through exhibition and virtual reconstruction and scientific use by the setting up of a useful database for researchers or specialists in museums on Roman archeology and art. Full article
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21 pages, 3564 KB  
Article
Theoretical Survey of the Intrinsic Reactivity of Functionalized (CH2=C(R)XH) Enols, Enethiols and Eneselenols: Potential Interstellar Species
by Al Mokhtar Lamsabhi, Otilia Mó, Jean-Claude Guillemin and Manuel Yáñez
Molecules 2026, 31(6), 1040; https://doi.org/10.3390/molecules31061040 - 20 Mar 2026
Viewed by 526
Abstract
The conformational properties and intrinsic reactivity of unsaturated CH2=C(R)XH systems (R = –H, –CH=CH2, –C≡CH, –C≡N, –Cl, –phenyl, –cyclopentadienyl, –pyrrole; X = O, S, Se)—namely enols, enethiols, and eneselenols—have been investigated using G4 and CCSD(T) calculations. All compounds exhibit [...] Read more.
The conformational properties and intrinsic reactivity of unsaturated CH2=C(R)XH systems (R = –H, –CH=CH2, –C≡CH, –C≡N, –Cl, –phenyl, –cyclopentadienyl, –pyrrole; X = O, S, Se)—namely enols, enethiols, and eneselenols—have been investigated using G4 and CCSD(T) calculations. All compounds exhibit antiperiplanar (ap) and anticlinal (ac)-conformers that are nearly isoenergetic, as their relative stabilities are governed by subtle noncovalent interactions, which are analyzed in detail. Both conformers are therefore expected to coexist in the gas phase, and because the rotational barriers are very low, their interconversion is effectively barrierless under typical conditions. In contrast, the corresponding protonated species display significantly higher barriers, approximately three to five times larger. The keto–enol tautomerization involves activation barriers exceeding 180 kJ·mol−1, confirming that, as in other keto–enol rearrangements, the process is not monomolecular. Protonation generally occurs at the methylene carbon, with the exceptions of the –C≡CH and –C≡N derivatives. Strong linear correlations are found among the proton affinities of the three families studied, which follow the trend: enols > enethiols > eneselenols. All systems behave as strong carbon bases; some are predicted to be 20–21 orders of magnitude more basic than ketene and 3–5 orders of magnitude more basic than vinylimine in terms of equilibrium constants. Deprotonation preferentially occurs at the X–H group in nearly all cases. The only exception is the cyclopentadienyl-substituted enol, for which deprotonation of the cyclopentadienyl moiety is favored due to enhanced aromatic stabilization of the resulting anion. Overall, acidity increases along the series O < S < Se. Full article
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22 pages, 12816 KB  
Article
LRP1 in Adult-Born Neural Stem Cells Modulates Neurogenesis and Hippocampal Memory
by Kristi Dietert, Nicole Marion, Meng Wang, Pamela Reed, Erzsebet Kokovay and Naomi L. Sayre
Cells 2026, 15(5), 435; https://doi.org/10.3390/cells15050435 - 28 Feb 2026
Viewed by 1562
Abstract
(1) Background: Adult neurogenesis within the hippocampus modulates hippocampal memory and is often dysregulated in diseases that cause memory dysfunction, notably Alzheimer’s disease. We have discovered a novel modulator of hippocampal neurogenesis—low-density lipoprotein receptor-related protein 1 (LRP1). (2) Methods: Using an inducible knockout [...] Read more.
(1) Background: Adult neurogenesis within the hippocampus modulates hippocampal memory and is often dysregulated in diseases that cause memory dysfunction, notably Alzheimer’s disease. We have discovered a novel modulator of hippocampal neurogenesis—low-density lipoprotein receptor-related protein 1 (LRP1). (2) Methods: Using an inducible knockout of LRP1, male and female mice were subject to loss of LRP1, specifically in adult-born neural stem cells at 3 months of age. (3) Results: After 6 months with the knockout, animals without LRP1 in adult-born neural stem cells displayed behavioral phenotypes consistent with deficits in working memory and hippocampal-mediated spatial memory. We also found that over time, increasing numbers of adult-born LRP1-knockout neurons were present, although those neurons were morphologically less complex with fewer dendrites than controls. Our data suggest that the increase in the total number of adult-born neurons 6 months after knockout is due to a subtle increase in hippocampal proliferation over time. (4) Conclusions: Altogether, our data suggest that LRP1 is an important and previously unknown regulator of hippocampal neurogenesis. Full article
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14 pages, 898 KB  
Article
A Cross-Corpus Evaluation on Spontaneous and Dynamic Facial Expressions for Automated Emotion Classification
by Yifan Bian, Hyunwoo Kim and Eva G. Krumhuber
Electronics 2026, 15(4), 849; https://doi.org/10.3390/electronics15040849 - 17 Feb 2026
Cited by 1 | Viewed by 637
Abstract
The growing availability of facial expression databases (FEDBs) has accelerated the development of empathic AI systems designed to promote emotional awareness and well-being. However, most existing systems are trained solely on posed (acted), static databases featuring exaggerated and stereotypical displays. Such portrayals may [...] Read more.
The growing availability of facial expression databases (FEDBs) has accelerated the development of empathic AI systems designed to promote emotional awareness and well-being. However, most existing systems are trained solely on posed (acted), static databases featuring exaggerated and stereotypical displays. Such portrayals may not accurately represent the real-world expressions that are often subtle, heterogeneous, and ambiguous, raising concerns about the performance of these AI systems in inferring human emotions. Furthermore, the lack of cross-database evaluation has limited assessments of how well these systems generalize to diverse facial behaviors. To address these gaps, the present study evaluates five spontaneous and dynamic databases that provide more ecologically valid representations of affective responses observed in everyday life. We assessed the performance of a widely adopted affective computing system, AFFDEX (v1.0; iMotions, Copenhagen, Denmark), to examine how basic emotions are inferred from spontaneous facial movements. Results reveal substantial variability in decoding accuracy across emotion categories, database contexts, and demographic factors. Prototypical and complex expressions were decoded more accurately than subtle or heterogeneous ones, while ambiguous expressions that blend multiple affective signals impaired machine predictions. Together, these findings underscore the crucial need to train and validate affective computing systems using diverse FEDBs that encompass a wider spectrum of behaviors to improve robustness and real-world generalizability. Full article
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26 pages, 5142 KB  
Article
A Safer Alternative Bio-Repellent: Targeting Mosquito Odorant-Binding Proteins with Catnip-Derived Nepetalactones from Nepeta cataria Leaves
by Tarawin Kiatlertpongsa, Siriporn Nonkhwao, Jarupa Charoenrit, Jirawat Saetan, Supawadee Duangprom, Sineenart Songkoomkrong, Prateep Amonruttanapun, Piyapon Janpan, Prasert Sobhon, Sakda Daduang and Napamanee Kornthong
Int. J. Mol. Sci. 2026, 27(3), 1572; https://doi.org/10.3390/ijms27031572 - 5 Feb 2026
Viewed by 1240
Abstract
The reliance on synthetic repellents such as N,N-diethyl-meta-toluamide (DEET) has raised health and environmental concerns, prompting the search for safer, plant-based alternatives. Catnip (Nepeta cataria L.), a rich source of iridoid monoterpenes, particularly nepetalactones, known for strong insect-repellent activity. However, their efficient [...] Read more.
The reliance on synthetic repellents such as N,N-diethyl-meta-toluamide (DEET) has raised health and environmental concerns, prompting the search for safer, plant-based alternatives. Catnip (Nepeta cataria L.), a rich source of iridoid monoterpenes, particularly nepetalactones, known for strong insect-repellent activity. However, their efficient extraction and molecular mechanisms in insect inhibition remains challenging. This study examined the chemical composition, protein–ligand interactions, and safety profiles of nepetalactones in comparison with DEET, with particular focus on mosquito odorant-binding proteins (OBPs) from Anopheles gambiae (AgamOBP), Culex quinquefasciatus (CquiOBP), and Aedes aegypti (AaegOBP). GC–MS/MS analysis identified nepetalactone isomers as the predominant constituents in catnip extracts obtained via steam distillation and olive oil extraction from dried leaves. Molecular docking results indicated that cis,cis-, cis,trans-, and nepetalactone isomers exhibited higher binding affinities toward the target OBPs than DEET. Furthermore, molecular dynamics simulations confirmed that all nepetalactone–OBP complexes exhibited stable conformations characterized by low average RMSD values and persistent hydrogen bond formation. Notably, cis,trans-NL–AaegOBP, NL–AaegOBP, and cis,cis-NL–AgamOBP complexes displayed lower binding free energies (ΔGMM-PBSA) compared to DEET. These findings suggest that nepetalactones stabilize OBP–ligand interactions while inducing subtle conformational flexibility, potentially disrupting mosquito odorant recognition in a manner distinct from DEET. ADMET predictions indicated that nepetalactones exhibit favorable absorption, distribution, and safety profiles with reduced predicted toxicity compared to DEET. Collectively, these results establish nepetalactones as promising candidates for the development of effective, safe, and sustainable plant-based repellents. Full article
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Data Descriptor
Psoriatic Arthritis (PsA) Clinical Lipidomics Dataset with Hidden Laboratory Workflow Artifacts: A Benchmark Dataset for Data Processing Quality Control in Lipidomics
by Jörn Lötsch, Robert Gurke, Lisa Hahnefeld, Frank Behrens and Gerd Geisslinger
Data 2026, 11(2), 32; https://doi.org/10.3390/data11020032 - 3 Feb 2026
Cited by 1 | Viewed by 726
Abstract
This dataset presents a real-world lipidomics resource for developing and benchmarking quality control methods, batch effect detection algorithms, and data validation workflows. The data originates from a cross-sectional clinical study of psoriatic arthritis (PsA) patients (n = 81) and healthy controls (n = [...] Read more.
This dataset presents a real-world lipidomics resource for developing and benchmarking quality control methods, batch effect detection algorithms, and data validation workflows. The data originates from a cross-sectional clinical study of psoriatic arthritis (PsA) patients (n = 81) and healthy controls (n = 26), matched for age, sex, and body mass index, which was collected at a tertiary university rheumatology center. Subtle laboratory irregularities were detected only through advanced unsupervised analysis, after passing conventional quality control and standard analytical methods. Blood samples were processed using standardized protocols and analyzed using high-resolution and tandem mass spectrometry platforms. Both targeted and untargeted lipid assays captured lipids of several classes (including carnitines, ceramides, glycerophospholipids, sphingolipids, glycerolipids, fatty acids, sterols and esters, endocannabinoids). The dataset is organized into four comma-separated value (CSV) files: (1) Box–Cox-transformed and imputed lipidomics values; (2) outlier-cleaned and imputed values on the original scale; (3) metadata including clinical classifications, biological sex, and batch information for all assay types and control sample processing dates; and (4) a variable-level description file (readme.csv). The 292 lipid variables are named according to LIPID MAPS classification and standardized nomenclature. Complete batch documentation and FAIR-compliant data structure make this dataset valuable for testing the robustness of analytical pipelines and quality control in lipidomics and related omics fields. This unique dataset does not compete with larger lipidomics quality control datasets for comparisons of results but provides a unique, real-life lipidomics dataset displaying traces of the laboratory sample processing schedule, which can be used to challenge quality control frameworks. Full article
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