Search Results (1,206)

The current study describes the synthesis and preliminary anticancer assessment of a novel series of C3/C28-bis-1,2,4-triazolyl-sulfanylacetate-betulin (AP1–5) derivatives to identify potent agents for clinical development. The cytotoxicity of AP1–5 was evaluated using the Alamar blue assay against MCF-7, A375, PANC-1 (cancer cells) and HaCat (human keratinocytes) cells. Moreover, the molecular mechanisms responsible for cytotoxicity were investigated through in vitro (DCFDA/H₂DCDFA assay, caspase-3/7 assay, and morphological analysis) and in silico assays (network pharmacology, molecular docking, molecular dynamics simulation, and ADMET predictions). The result highlighted AP5, containing unsubstituted 1,2,4-triazoles, as the lead derivative of the series with increased potency against MCF-7, with an IC₅₀ value of 7.41 μM compared to its phenyl-substituted analogs (AP1–4). The derivatives induced apoptosis, marked by fragmented nuclei, round cells, disorganized cytoskeletons, and activation of caspases-3/-7 through a ROS-decreasing mechanism. The network pharmacology assessment predicted AP5 may interact with key proteins in the PI3K/Akt pathway, such as MAP2K1, MDM2, IGF1, JAK2, IL2 and FGFR1, as well as ESR1, PGR and MMP2. Molecular docking suggested MMP-2 is the most favorable target for AP5 among the validated proteins, while molecular dynamics simulations supported the predicted AP5–MMP-2 interaction. Moreover, the ADMET profiling of AP5 showed acceptable intestinal absorption, non-glycoprotein-P substrate status, and reduced hepatic metabolism compared to betulin. However, the ADMET analysis also highlighted some potential toxicity risks such as DILI, genotoxicity, carcinogenicity and skin sensitization that need to be further investigated. Altogether, these promising findings support the further exploration of AP5 as a promising drug candidate for breast cancer in vivo to assess its potency and toxicity. Full article

Sensor networks increasingly combine exposed sensing nodes, optical communication, photonic hardware, near-sensor inference, and distributed infrastructure monitoring. This changes the security problem from protecting packets alone to establishing device provenance, measurement integrity, link confidentiality and availability, trustworthy inference, physical situational awareness, lifecycle control, and governance. This structured review with documented scoping searches examines security by light: mechanisms in which optical or photonic phenomena directly realize, constrain, compute, or observe a security-relevant function. The review synthesizes screened evidence across photonic roots of trust, visible-light communication and LiFi security, photonic intelligence, reservoir and chaotic photonics, and distributed photonic sensing infrastructure. Searches across arXiv, IEEE Xplore, ACM Digital Library, and Scopus yielded 228 deduplicated candidate records, of which 187 were retained as core evidence and eight as contextual evidence. To avoid overstating heterogeneous photonic work, retained records were separated into direct security evidence, security-adjacent capability evidence, background/framework evidence, and excluded records. The central result is architectural: light-enabled mechanisms are most defensible when they provide explicit, confidence-rated evidence to conventional security engineering. In this paper, confidence-rated evidence means evidence whose security interpretation is tied to a stated asset, adversary or failure mode, evidence role, validation setting, robustness limits, deployment fit, and reproducibility condition. This avoids treating optical novelty, spatial confinement, analog complexity, or high-dimensional dynamics as assurance by themselves. The paper develops an auditable taxonomy, evidence appraisal rubric, mechanism-family synthesis, integration architecture, maturity analysis, and research agenda for incorporating light-enabled mechanisms into secure sensor-networked systems. Full article

The study presents the results of research on the preparation of biopolyols based on organosolv lignin and their application in the synthesis of rigid polyurethane foams. The research was conducted in order to develop a sustainable alternative to the previously used ethylene carbonate in lignin oxyalkylation processes. The main objective was to replace the previously used ethylene carbonate with propylene carbonate in a stoichiometrically equivalent molar amount in order to reduce polyol viscosity and improve the performance properties of the resulting foams. The syntheses were carried out without the need for isolation and purification of intermediate products. Polyols analogous to those described previously were obtained and subsequently used for the preparation of rigid polyurethane foams employing polymeric diphenylmethane diisocyanate. The properties of the obtained foams were investigated and compared with those of foams prepared from ethylene carbonate-based polyols. The results demonstrated that the use of propylene carbonate leads to the formation of lower-viscosity polyols, facilitating homogenization of the reaction systems and enabling the production of foams with advantageous performance characteristics, generally superior to those of foams based on ethylene carbonate. The obtained materials constitute a promising alternative to conventional polyurethane foams derived from petrochemical raw materials. Full article

Factor Xa (FXa) remains a clinically validated and chemically tractable anticoagulant target despite the therapeutic role of direct oral FXa inhibitors. Contemporary FXa inhibitor literature, however, is heterogeneous in scaffold design, endpoint reporting, assay consistency, translational depth, and suitability for computer-aided drug design (CADD). This review evaluates published series of small-molecule FXa inhibitors through a framework that combines translational structure–activity relationships (SARs), assay-aware data quality, and QSAR-readiness. A structured narrative synthesis focused mainly on post-2014 studies reporting discrete small-molecule or semisynthetic FXa inhibitors. Eligible series were classified as fully synthetic or natural-product-derived/semisynthetic chemotypes, and extraction covered scaffold architecture, potency endpoints, assay context, selectivity, clotting or antithrombotic readouts, PK/ADME, structural clarity, translational context, and extraction confidence. QSAR-readiness was assessed using analog density, congenericity, endpoint quality, assay comparability, activity range, structural interpretability, and curation burden. Fully synthetic chemotypes, particularly anthranilamide-derived and related scaffolds, provided the most coherent and modellable FXa datasets, whereas natural-product-derived and semisynthetic series expanded structural diversity. Many exploratory series, however, were limited by small analog sets, heterogeneous endpoints, incomplete translational characterization, narrow activity ranges, or higher curation burden. The practical value of published FXa inhibitor series, therefore, depends not only on potency but also on whether chemical and biological information can be reconstructed with confidence for reproducible SAR interpretation, local QSAR modeling, AI/ML-enabled CADD reuse, and clinical benchmark-aware prioritization. The QSAR-readiness framework is a critical triage tool, not a substitute for formal validation, distinguishing datasets suitable for curated local modeling from those better suited to qualitative SAR, scaffold inspiration, or translational hypotheses. Full article

The Zona Pellucida (ZP) and its structural analogs are evolutionarily ancient extracellular matrix components. These are essential for oocyte protection, species-specific gamete recognition, and prevention of polyspermy across Metazoa. Defined by the conserved ZP-domain—comprising ZP-N and ZP-C subdomains—these glycoproteins self-assemble into fibrillar matrices through tightly regulated polymerization. Mechanisms of the regulated polymerization involve furin cleavage, disulfide bonding, and hydrophobic interactions. Once considered a vertebrate innovation, the canonical ZP-domain— defined by its bipartite ZP-N/ZP-C architecture, eight conserved cysteine residues, and capacity for matrix polymerization—is now recognized as an ancient metazoan extracellular module, with homologs identified in basal lineages including Porifera, Cnidaria, and Placozoa. While ZP-like sequences have been reported in choanoflagellates such as Salpingoeca rosetta, these lack the complete canonical features and are considered distant structural relatives rather than true ZP-modules. There they function in cell adhesion and tissue integrity, suggesting an origin predating the evolution of specialized reproductive coats. Previous phylogenetic analyses across 97 metazoan species have revealed that vertebrate ZP genes arose from ancestral duplications of the canonical ZP-module. Accordingly, they give rise to eight subfamilies (ZP1–ZP4, ZPD, ZPAX, ZPX, ZPY), with lineage-specific expansions, losses, and pseudogenization reflecting adaptations to diverse reproductive strategies. Positive selection in sperm-binding regions of ZP2 and ZP3 drives a rapid adaptive evolution. It underscores coevolutionary arms races with sperm ligands, contributing to reproductive isolation and speciation. In invertebrates such as abalone and insects, ZP-domain proteins mediate analogous functions through lineage-specific elaborations, including tandem repeats and domain shuffling. Post-translational modifications, particularly glycosylation, fine-tune sperm receptor specificity and matrix stability. The functional transition from a general protective barrier in early metazoans to a sophisticated gamete recognition interface in vertebrates exemplifies modular evolution. This synthesis highlights the domain-level deep homology of ZP-domain proteins as a foundational element of metazoan extracellular matrices, repurposed through gene duplication, neofunctionalization, and selection to meet the demands of evolving reproductive modes. These insights bridge evolutionary biology, reproductive medicine, and developmental genetics. However, major gaps remain, including unresolved orthology between vertebrate and invertebrate ZP genes, the relative contribution of glycans versus protein backbone in sperm recognition, and the lack of functional evidence for canonical ZP-domain proteins in insects. Future studies integrating glycoproteomics, single-cell transcriptomics, and CRISPR-based models are needed to resolve these questions. Full article

Background: Bacterial adaptation to environmental and chemical stress involves coordinated, system-level responses collectively described as perturbome. Understanding conserved elements within core perturbomes may reveal strategic vulnerabilities for antimicrobial development. Methods: In this study, we implemented an integrative framework combining functional and comparative genomics, drug–target interactions and molecular docking to prioritize conserved stress-response targets in Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus. Results: A total of 147 genes from previously defined core perturbomes were analyzed through interactome reconstruction and functional enrichment. Interactome and functional analyses revealed significant connectivity and functional clustering, primarily associated with molecule biosynthesis, translation, transcriptional regulation, and energy metabolism. Orthology-based comparative genomics identified six conserved orthogroups shared across at least two species, representing key stress-adaptive nodes including fatty acid synthesis initiation, metabolic stress buffering, transcription termination (Rho), ATP synthesis, peptidoglycan remodeling, and UDP-glucose-mediated envelope biosynthesis. Drug–target interaction analyses suggested that these conserved proteins are modulated by enzymatic inhibitors, metabolite analogs, or active-site competitors. Structural and docking analyses focused on a selected protein, FabF (β-ketoacyl-ACP synthase II) and confirmed catalytically coherent binding of cerulenin within the active site, with high concordance between experimentally resolved and AlphaFold-predicted structures, supporting the reliability of structure-based prioritization. Conclusions: Overall, the results demonstrate that bacterial stress responses converge on evolutionarily conserved metabolic and regulatory elements essential for homeostasis and tolerance to perturbations, being the first work integrating core perturbome data from different microorganisms. The proposed perturbome-informed framework provides a rational strategy to identify robust, broad-spectrum antimicrobial targets and highlights opportunities for drug repurposing and future experimental validation. Full article

Background: Portal hypertension can lead to complications such as ascites, hepatic encephalopathy, esophageal varices, and gastrointestinal (GI) bleeding, all of which are associated with significant morbidity and mortality. Variceal bleeding is the most severe complication, with an estimated mortality of up to 30%. In children, evidence-based guidelines for the management of GI bleeding secondary to portal hypertension are lacking. In this con-text, octreotide, a synthetic somatostatin analog approved for other indications, has been increasingly used off-label and represents a paradigmatic example of drug re-purposing in pediatrics. Methods: Following the 2020 PRISMA guidelines, this systematic review evaluated the efficacy and safety of octreotide for the treatment of portal hyperten-sion-related GI bleeding in children. A comprehensive search of six sources, including five bibliographic databases (PubMed, Embase, Web of Science, Cochrane Library, and EBSCOhost) and the ClinicalTrials.gov registry, was conducted to identify studies in-cluding pediatric patients with GI bleeding secondary to portal hypertension. Results: Three non-randomized observational studies were included, assessing bleeding recurrence, packed red blood cell requirements, and adverse events following octreotide admin-istration. Overall, 33 patients were analyzed, with a mean age of 6.3 years. One study reported a reduction in rebleeding episodes and transfusion requirements after oc-treotide treatment. Across all included studies, no serious adverse events were ob-served; mild and reversible hyperglycemia was the only reported drug-related effect. Quantitative synthesis was not feasible due to substantial heterogeneity, missing data, and a serious risk of bias, resulting in very low certainty of evidence. Conclusions: Octreotide may represent a feasible therapeutic option for portal hypertension-related GI bleeding in children; however, further prospective and standardized studies are needed to establish its long-term safety and efficacy. Full article

Background: The management of diabetic foot disease and knee osteoarthritis (OA) with smart orthotics holds significant importance during the early stages of these conditions, given their potential consequences, including functional impairment, chronic pain, and economic burden. Real-time monitoring of plantar foot pressure enables early detection of abnormal force distribution and gait biomechanics, allowing for the redirection of forces away from affected ulcers or arthritic joints. This is the first systematic review to synthesise clinical evidence for smart orthotics technology with real-time plantar pressure sensor biofeedback across both diabetic foot ulcer prevention and knee osteoarthritis management simultaneously. A search of the PROSPERO register confirmed no existing registration covers this specific combination. Objectives: To examine the clinical evidence for the use of standard and smart orthotics in the prevention and management of diabetic foot ulcers (DFUs) and knee OA, and to evaluate their impact on plantar pressure redistribution, ulcer recurrence, pain, biomechanics, and economic burden. Eligibility criteria: Studies published in English involving human adult participants (≥18 years) with a clinical diagnosis of diabetes mellitus (at risk of DFU or with peripheral neuropathy) or knee OA, where the intervention involved any orthotic device or smart/intelligent insole with clinical outcomes reported, were included. Studies on healthy individuals only, those not reporting participant age, and non-weight-bearing protocols not differentiated from weight-bearing were excluded. Information sources: Five databases were searched: CINAHL (EBSCO Information Services, Ipswich, MA, USA), PubMed Advanced (National Library of Medicine, Bethesda, MD, USA), Wiley Online Library (John Wiley & Sons, Hoboken, NJ, USA), Cochrane Library (Cochrane Collaboration, London, UK), and Google Scholar (Google LLC, Mountain View, CA, USA). Searches were completed in May 2026. Methods: We conducted a comprehensive literature review. This review was structured and reported with reference to the PRISMA 2020 statement (Preferred Reporting Items for Systematic Reviews and Meta-Analysis; University of Ottawa, Ottawa, ON, Canada) to guide transparency of reporting. It does not constitute a full Cochrane-style systematic review; risk of bias assessment was applied to key included studies and GRADE (Grading of Recommendations Assessment, Development and Evaluation; McMaster University, Hamilton, ON, Canada) certainty ratings were applied informally and narratively rather than as formal per-outcome evidence profiles. Five databases were searched yielding 92,637 records. After removal of 398 duplicates by Rayyan, 92,239 records remained. A subsequent automated keyword-based relevance filter applied within Rayyan (Rayyan AI, Doha, Qatar), prior to human screening, excluded 84,572 records that did not contain any terms related to orthotics, diabetic foot, or knee osteoarthritis, yielding 7667 records for human title/abstract screening. A narrative synthesis approach was adopted owing to the heterogeneity of study designs and outcome measures across included studies, which precluded meta-analysis. This review was not prospectively registered. A complete list of all 78 included studies, including those not individually discussed in the results and discussion. Results: The available clinical studies report promising findings for orthotics and smart orthotics in pain reduction, ulcer prevention, and potential reduction in economic burden, though conclusions are limited by small sample sizes, heterogeneity, and predominantly open-label designs. Recent research found that orthotics can be used to alter the gait pattern that influences knee OA by reducing excessive force on the affected joint. A randomised controlled trial demonstrated an 80% relative risk reduction in DFU recurrence (RR = 0.20; 95% CI: 0.06–0.79; p = 0.022), with absolute event rates of 6.3% in the intervention group versus 30.8% in controls (ARR = 24.5%); a second trial reported a 71% reduction in ulcer incidence over 18 months; and a third randomised controlled trial demonstrated statistically significant plantar pressure reduction (p < 0.01) in patients with diabetic neuropathy. Conclusions: The available evidence suggests that orthotics may be associated with improved pressure redistribution, reduced ulcer incidence, and benefit in the management of knee OA. Although the number of studies directly comparing smart orthotics with standard orthotics remains limited, the limited comparative studies suggested that smart orthotics showed promising results in reducing ulcer incidence, providing the patient with real-time feedback to offload via their electronic devices. These findings, while preliminary, highlight the potential of smart orthotic technology as an adjunct to standard orthotic care in reducing the overall burden of diabetic foot disease and knee osteoarthritis. Limitations: The primary methodological limitation of this review is the open-label design of all included smart orthotic trials, which precludes participant blinding and introduces performance bias. However, this limitation is structural and inherent to the wearable technology field—analogous to surgical trials—and is substantially mitigated by the use of objective primary outcome measures (plantar pressure and ulcer recurrence) across the three included RCTs, the consistency of effect direction across independent RCTs conducted in different countries, and a narrative sensitivity analysis confirming robustness of findings (Risk of Bias Across Studies Section). Formal per-outcome GRADE evidence profiles were not produced; overall certainty of evidence was assessed narratively with reference to GRADE domains and is judged to be low to moderate for smart orthotics in DFU prevention and low for knee OA management, consistent with the Level 2–3 evidence base and open-label study designs. Future adequately powered, multi-site RCTs with standardised outcome reporting, minimum 24-month follow-up, and integrated health economic modelling are the highest priority to extend these preliminary findings. Registration: This review was not prospectively registered. Full article

This review highlights the recent advances in the synthesis of 1,4-diazatriphenylenes and their various structural analogs. It focuses on several methodologies, including condensation reactions and intramolecular cyclizations of 2,3-di(het)aryl-substituted pyrazine derivatives. These methods exploit either oxidative photocyclization (the Mallory reaction), intramolecular cyclodehydrogenation (the Scholl reaction), or intramolecular S_N^H reactions (nucleophilic aromatic substitution of hydrogen) involving 2-bis(het)aryl-substituted 1,4-diazine derivatives. Additionally, the review explores the potential applications of these compounds as fluorescent and/or semiconducting materials in organic electronics, as well as their role in coordination chemistry and biological issues. It summarizes the literature from 2018 to March 2026, complementing the data discussed in our previous review. Full article

The convergence of artificial intelligence (AI), explainable AI (XAI), and neuroscience is fostering new opportunities for understanding both machine and biological intelligence through interpretable and human-centered learning paradigms. In this Perspective, we introduce XAI2Brain as a conceptual framework for brain–AI alignment, positioning mechanistic interpretability as an intermediate layer connecting neural network representations, human understanding, and neuroscience-inspired AI design. Rather than viewing XAI solely as a post hoc transparency tool, we emphasize its emerging role in enabling mechanistic analysis of internal model representations, concept-level reasoning, and interactive human–AI alignment. We define XAI2Brain as a multi-level conceptual framework rather than a deployable system, explicitly aimed at structuring brain–AI alignment across representation-level, mechanism-level, and interaction-level perspectives. We survey the evolution of XAI methodologies—from feature attribution and concept-based explanations to mechanistic and human-centric interpretability approaches—and discuss how these methods may support bidirectional knowledge transfer between AI systems and cognitive neuroscience. Importantly, we adopt a cautious stance on brain–AI analogy, explicitly recognizing that artificial neural representations are not equivalent to biological neural representations, and instead focusing on functional and informational correspondences rather than structural equivalence. Unlike conventional human-in-the-loop or reinforcement learning from human feedback paradigms that primarily optimize behavioral outputs, XAI2Brain focuses on cognitively interpretable and mechanistically grounded alignment between AI systems and human reasoning processes. This alignment promotes interactive human-in-the-loop intelligence, empowering humans to comprehend, guide, and refine AI systems, while enabling AI systems to better interpret human instructions, intentions, and contextual reasoning. We further discuss the challenges of scaling explainability to large generative and multimodal models, including issues of interpretability robustness, cognitive compatibility, evaluation, and ethical accountability. We also highlight key limitations of current mechanistic interpretability methods, including explanation instability, representation superposition, and lack of causal guarantees, underscoring that these challenges remain open research problems. Rather than proposing a complete artificial brain architecture, this Perspective outlines a research roadmap toward more interpretable, adaptive, and neuroscience-inspired AI systems capable of supporting future brain–AI integration and collaborative intelligence. We additionally clarify that this work follows a narrative perspective review methodology with structured thematic synthesis of the literature. By framing explainability as a bridge between mechanistic AI understanding, cognitive science, and human-centered interaction, XAI2Brain highlights the importance of interpretable alignment for the next generation of brain-inspired AI systems. Full article

Metronidazole is an antibiotic used to treat Helicobacter pylori, a bacterium responsible for chronic infections in humans that cause gastric inflammation, ulcers, and cancer. However, its long-term administration is limited by toxicity and increased resistance. In the search for more effective agents against H. pylori infection, molecular hybridization has now been applied to the synthesis of the new compound 3. Its structure connects the metronidazole moiety to pectolinarigenin, the latter obtained by acid hydrolysis of glycosylated flavonoids isolated from the plant Linaria reflexa Desf. The NOE effect supported the C-7 functionalization of 3, as evidenced by the energy-minimized DFT-calculated structure. The new molecule enriches the chemical space of known metronidazole–flavonoid analogs, among which the genistein derivative 2 was reported as the most active in inhibiting bacterial strains. The computational analysis of 2 and 3 compared with metronidazole as the reference has provided favorable data for both Absorption, Distribution, Metabolism, and Excretion (ADME) predictions and the probability of anti-H. pylori activity, besides rising docking evaluation on three specific targets and dynamics simulation as inhibitors of the flavodoxin enzyme. The results are promising for further in-depth biological investigation. Full article

This paper presents a methodology for synthesizing static state feedback controllers utilizing a Fractional-Order Performance Index. Linear Quadratic Regulators are designed using integer-order integral weighting functions. In the proposed approach, fractional-order calculus is utilized to introduce an additional degree of freedom in controller synthesis, enabling enhanced shaping of the plant’s dynamic properties. The controller gains are obtained by solving a fractional Riccati-like equation, through which the temporal weighting properties inherent to fractional integration are embedded into a static feedback matrix. This formulation is a minimalist control structure suitable for implementation on resource-constrained hardware. The proposed method is validated via rapid control prototyping on an industrial NI PXIe platform and an analog third-order plant. Performance evaluation using Integral Absolute Error and Integral Absolute Control metrics demonstrates that the fractional order serves as a flexible tuning parameter, providing an alternative trade-off between settling time and control effort. Furthermore, frequency domain sensitivity analysis demonstrates the absence of resonant peaks and inherent attenuation of high-frequency measurement noise. As a result, the presented framework bridges fractional-order optimization techniques with industrial control platforms. Full article

This article details the synthesis and structural characterization of a new metalloid germanium cluster 3 with bulky amide ligands. The cluster features a Ge₆ core stabilized by four -N(Si^tBuMe₂)₂ ligands and was obtained via reduction of the amido trichlorogermane 2 using potassium chips in toluene. Single-crystal X-ray diffraction analysis revealed that the Ge₆ core adopts a butterfly-shaped geometry with a Ge-Ge dumbbell unit, which contains two unsubstituted germanium atoms exhibiting prominent lone-pair characteristics. The Ge₆ core can also be classified as a nido cluster, with a cluster-bonding-electron count of 16, perfectly satisfying the 2n + 4 electron-counting rule. Combining the structural features of this nido cluster with the bond length distribution in the folded four-membered ring suggests that the Ge4 ring features a certain degree of electron delocalization. Additionally, two bis(amido)-substituted germylenes (4 and 6) were isolated and structurally characterized. They exhibit analogous structural features, with each germanium center adopting a two-coordinate V-shaped configuration, the Ge–N bond lengths being very similar, and the nitrogen atoms adopting a planar triangular geometry. Notably, compound 6, bearing bulkier -N(SiⁱPr₃)₂ substituents, exhibits a significantly larger N-Ge-N bond angle (120.58°) compared to the corresponding value of 113.54° observed for compound 4 with -N(Si^tBuMe₂)₂ substituents. This clearly demonstrates that the steric bulk of the substituents exerts a remarkable influence on the molecular geometry and σ-donor ability of the lone pairs on germanium centers. Full article

Background/Objectives: Diabetes mellitus (DM) is a critical metabolic condition with escalated blood glucose levels caused by insulin resistance, restricted insulin production, and the activity of alpha-amylase and alpha-glucosidase enzymes. Methods: This current work focuses on the synthesis and evaluation of novel Pyrimidine-derived pyrazole-based thiadiazole derivatives to target DM by inhibiting α-amylase and α-glucosidase. Results: The findings exhibited that, except for three compounds, all other synthesized derivatives inhibited α-amylase and α-glucosidase enzymes with IC₅₀ values ranging from 5.17 μM to 29.84 μM on α-amylase and 7.60 μM to 31.62 μM on α-glucosidase, in comparison to the standard drug Acarbose (α-amylase IC₅₀ = 8.25 ± 0.80 μM; α-glucosidase IC₅₀ = 10.75 ± 1.10 μM). Analogs 8g, 8k, and 8b displayed superior or comparable inhibitory activity compared to the reference drug Acarbose. The inhibition potential of the derivatives can be attributed to their stable contacts with crucial amino acid residues of targeted enzymes, as shown through molecular docking analysis. Moreover, DFT-calculated HOMO–LUMO parameters and electrostatic potential (ESP) maps were used to gain complementary insight into the electronic characteristics, charge distribution, and potential interaction behavior of the synthesized derivatives, which supported the molecular docking observations. Conclusions: Experimental outcomes and in silico support display that these derivatives serve as potential leads for anti-diabetic drug development. These potent pyrimidine-derived pyrazole-based thiadiazole derivatives were comparable to an existing diabetic mellitus inhibitor, specifying potential for further therapeutic development and optimization against diabetic mellitus. Full article

Artesunate (ARU), a key derivative of artemisinin (ART), exhibits excellent water solubility and antimalarial activity due to its incorporation of a succinic acid group. However, the synthesis process of ARU often leaves behind ART with a highly similar structure and properties, making traditional separation methods ineffective for efficient separation. Developing selective separation technologies holds significant importance. Based on previous studies, in work involving the preparation of bidentate MOFs with different ligands, bidentate MOFs containing thiol/amino groups have been found to exhibit outstanding adsorption capacity and selectivity for ARU molecules. Among these, -NH₂ forms hydrogen bonds with -COOH in ARU, while -SH interacts non-specifically with Aru, significantly enhancing the adsorption effect. This study employed a delayed inversion method to prepare a sulfhydryl-amino UiO-66/PVDF hybrid membrane (UiO-66-SH/NH₂/PVDF) by adjusting the composition of the coagulation bath, which was used for efficient separation of ART/ARU. The effects of ethanol ratio in the coagulation bath on membrane structure and performance were systematically investigated. Results showed that increasing the ethanol ratio delays phase transition, promotes MOF material enrichment on membrane pore surfaces, and forms more abundant pore structures. When the ethanol-to-water volume ratio was 1:1, the UiO-66-SH/NH₂/PVDF membrane exhibited optimal pore structure and highest water flux. Static permeation experiments demonstrated that the membrane achieved effective separation of ARU and ART for 8 h, maintaining stable selective adsorption performance after five cycles. This study reveals the critical role of morphology regulation in separating structural analogs, providing new materials and theoretical foundations for efficient separation of artemisinin-based compounds. Full article