AbstractHighly thermal stable cross‐linking acrylate polymer latex of a long carbon chain monomer, that is, stearyl acrylate (SA) or octadecyl acrylate, has been successfully prepared by using sodium lauryl sulfate (SLS) emulsifier through emulsion polymerization. In this polymer chain reaction, methyl methacrylate (MMA) and ethyl acrylate (EA) are the monomers, while stearyl acrylate (SA) behaves as a functional monomer and potassium per‐sulfate (KPS) facilitates as the initiator. For this, different concentrations of functional monomer (SME1, SME2, SME3, SME4, and SME5) were used, and among the various concentrations, sample SME1 showed the highest thermal stability with 0.5% SA, 3.1% emulsifier, and 1.5% initiator concentration, respectively. The structure of monomers and synthesized products were optimized through Gaussian‐09 software. Additionally, the samples were characterized through FTIR, TGA, DSC, DLS, and NMR spectroscopy techniques for analyzing functionalization, thermal stability, molecular structure, particle size, and thermal transition. Finally, it has been observed that the synthesized acrylate polymer latex showed better binding capacity with concrete and significantly improved thermal behavior.

AbstractTumor necrosis factor‐alpha (TNF‐α) is a crucial cytokine that orchestrates inflammatory responses within the immune system. Derived from cells such as macrophages and monocytes, TNF‐α plays a pivotal role in inflammation by binding to its receptors on target cells. This binding initiates a cascade of events, including the production of other pro‐inflammatory cytokines and the recruitment of immune cells to the affected site. While TNF‐α is vital for the body's defense against infections and injuries, its sustained or excessive release can contribute to chronic inflammation and tissue damage. Remarkably, therapeutic interventions aimed at TNF‐α, such as marine compounds, have effectively managed inflammatory conditions like rheumatoid arthritis and inflammatory bowel diseases. Hence, the present study identifies natural compounds sourced from the Rhabdastrella providentiae sponge through in silico screening, involving molecular docking, drug‐likeness analysis, oral toxicity prediction, and density functional theory calculation. Docking simulation results reveal that rhabdastrellin G, rhabdaprovidines G, rhabdastrellin I, rhabdastrellin H and rhabdastrellin K exhibit stronger binding affinity than the reference inhibitor SPD‐304 (ΔG = −8.71 kcal/mol), with ΔG values of −9.583, −9.509, −9.877, −9.196, and −8.892 kcal/mol, respectively. Furthermore, drug‐likeness and oral toxicity analyses indicate that these compounds violate Lipinski's two rules but satisfy criteria for drug‐like natural compounds within the “known drug space” rules. Additionally, the predicted toxicity levels for rhabdastrellin G, rhabdastrellin H and rhabdastrellin K are lower and safer than those of other compounds under investigation. Therefore, rhabdastrellin G, rhabdastrellin H and rhabdastrellin K emerge as three potential candidates for further research in subsequent stages.

AbstractGnetum montanum belongs to the Gnetaceae family. This plant's lianas have been traditionally used in Vietnam, India, Laos, and China to treat pain, rheumatism, arthritis, and bronchitis. By column chromatography and thin‐layer normal‐phase chromatography on the n‐hexane extract of G. montanum lianas, a new secondary metabolite, montacylortan A (1), were isolated together with three known compounds including cycloeucalenol (2), epicycloeucalenone (3), and 24‐methylenecycloartanol (4). Interestingly, cycloeucalenol (2), epicycloeucalenone (3), and 24‐methylenecycloartanol (4) have not been isolated from G. montanum in the previous reports. The chemical structures of these compounds were determined through NMR spectroscopic analysis and validated by comparing them with previously published spectral data. Additionally, all isolated compounds were evaluated for their α‐glucosidase inhibitory activity. The results demonstrated that compounds 1–3 exhibited significant α‐glucosidase inhibitory activity, with IC50 values ranging from 23.57 to 79.31 µm, which were more potent than that of a positive control, acarbose, which had the IC50 value of 185.2 µm. Among them, montacylortan A (1) exhibited the most potent α‐glucosidase inhibitory activity with the IC50 value of 23.57 µm, while cycloeucalenol (2) and epicycloeucalenone (3) had IC50 values of 79.31 and 45.90 µm, respectively. These findings suggest that the isolated compounds from G. montanum have potential as α‐glucosidase inhibitors, which could be beneficial in managing conditions like diabetes.

AbstractCurcuma xanthorrhiza, or Java turmeric, is a medicinal plant from the Zingiberaceae family, widely grown in southern Vietnam and traditionally used to treat stomach pain, gastric ulcers, and hepatitis. Phytochemical investigation of the EtOAc extract of C. xanthorrhiza rhizomes was conducted, resulting in the isolation of five curcuminoids, namely curcumin (1), dihydrodemethoxycurcumin (2), demethoxycurcumin (3), letestuianin C (4), and dihydrobisdemethoxycurcumin (5). These isolated compounds exhibited various biological activities comprising of cytotoxicity to cancer cells, antibacterial, antioxidant, hypoglycemic, anti‐inflammatory, and triglyceride‐lowering effects. Due to the lack of reference standards for the quality control of C. xanthorrhiza rhizomes, this research effectively developed isolated curcuminoids from this species as reference standards, achieving purity levels between 96% and 98%, based on the standards of ISO and ICH Q2 (R2) guideline. An analytical method was validated for the simultaneous quantification of these compounds using an HPLC Waters Alliance 2998e system and a gradient mobile phase of acetonitrile‐formic acid 0.1%. The method's parameters for quantitative analysis, including system suitability, specificity, linearity, repeatability, and accuracy, were also determined. This study establishes a novel HPLC method for the simultaneous quantification of five curcuminoids from C. xanthorrhiza rhizomes, offering a reliable approach for quality control and product development.

AbstractFacile synthesis of ammonium vanadium bronze (NH4)0.5V2O5 (NVO) material with a 2D nanobelt shape via hydrothermal route, characterized by XRD, SEM, TEM, and XPS measurements. NVO material, with a layered structure and large interlayer spacing, makes zinc ion intercalation kinetics faster. Thus, NVO nanobelts showed a high specific capacity of 287 mAh g−1 in the first cycle at a C/2 rate and 210 mAh g−1 after 100 cycles, corresponding to a capacity retention of 73%. The initial Coulombic efficiency is above 98%. To further evaluate the intercalation mechanism and diffusion kinetics, ex situ XRD is measured to investigate the structural evolution of the NVO cathode during the cycling process, which indicates that the insertion of zinc ion into the electrode makes the characteristic lattice spacing (001) being more contractive. In contrast, the charging process leads to an expansion of interlayer spacing corresponding to extracted zinc ions. Accordingly, the GITT method shows an impressive average diffusion coefficient DZn2+ of 7.5 × 10−10 cm2 s−1.

AbstractThe research provides a comprehensive theoretical assessment of the anticorrosion behavior of newly synthesized triazole derivatives on a Cu‐Ni (70‐30) alloy in an acidic medium using density functional theory (DFT) and molecular dynamics (MD) simulation techniques. DFT calculations indicated a decrease in EHOMO values, particularly T3 (−5.778) > T (−5.728) > T1 (−5.586) > T2 (−5.513), as well as an energy gap between which ranges from 2.183–3.273 eV, suggesting notable capacity for electron transfer and acceptance. The AlogP values where between 1.477 and 4.007 which highlights the inhibitors' hydrophobic nature, and their abilities to disperse water and corrodents from alloy surface. Electrostatic potential and Mulliken population analyses revealed adsorption sites and the extent to which various atoms participate in electrophilic and nucleophilic interactions with the alloy, facilitating the adsorption of these inhibitors. Adsorption energy computation from MD simulations gave a decreasing (Eads) as follows: T1 (−244.97 kJ/mol) > T (−174.93 kJ/mol) > T3 (−147.95 kJ/mol) > T2 (−140.58 kJ/mol), indicating spontaneity of the adsorption process. The flat orientation of the inhibitor molecules and the radial distribution function (RDF) results imply robust molecular interactions leading to chemosorption, which is further confirmed by bond lengths, which were predominantly < Å. The study explains the possible adsorption processes and interactions between the Cu–Ni alloy and some triazole molecules.

AbstractThis study employs advanced computational techniques to explore the potential of 19 phytochemicals isolated from Abelmoschus sagittifolius as inhibitors of CDK2. A multi‐scale computational framework was utilized, integrating drug‐likeness evaluation, pharmacokinetic analysis, density functional theory (DFT), and ONIOM simulations, to deliver an in‐depth evaluation of the anticancer potential of these compounds. Among the nineteen analyzed compounds, twelve exhibited favorable pharmacokinetic profiles, as determined by drug‐likeness and ADMET analyses. Electronic structure calculations, including parameters like electron affinity, ionization energy and electrophilicity, provided critical insights into the chemical reactivity and stability of the studied phytochemicals. Electrostatic potential (ESP) surface mapping further elucidated the roles of functional groups in modulating molecular reactivity and interaction potential, with particular emphasis on electrophilic and nucleophilic sites. The ONIOM approach (M06‐2X/6‐31+G(d):PM6:UFF) revealed substantial inhibitory activity of the compounds against CDK2. Notably, compound 12 (marmesinin) exhibited the highest binding affinity (−50.6 kcal/mol), surpassing the reference drug, 5‐fluorouracil (−17.2 kcal/mol). Key residues within the CDK2 active site, including Lys33, Asp86, and Lys89, were identified as critical for ligand binding, mediating interactions through CH···π, H···H, and hydrogen bonding. These results highlight the essential role of noncovalent interactions (NIC) in developing selective and effective CDK2 inhibitors. This study not only highlights the anticancer potential of Abelmoschus sagittifolius‐derived phytochemicals but also provides a robust computational framework for the strategic development of targeted anticancer therapeutics with enhanced effectiveness and precision.

AbstractDuring the last decades, the clean food regulation in the E.U. and the U.S.A., concerning the contents of toxic pesticides and preservatives in fruits has become increasingly strict, therefore, an organic preservation method is needed. Fibroin/chitosan based composite preservatives (FCCPs) for longan postharvest preservation were prepared from silk fibroin. The tensile stress at break and water uptake, which govern the efficiency of FCCPs, were adjusted by controlling the amount of polyvinyl alcohol (PVA) and beeswax additives. To preserve longans, thin films of FCCPs were coated on the fruit peels. The results showed that fibroin/chitosan films extended shelf life by about 30 days, reduced browning index and spoilage rate percentage, retarded weight loss and respiratory rate, inhibited the decrease of vitamin C, total acid and total sugar content of fresh longan fruit. The lowest loss weigh and spoilage rate were observed in the longan sample coated with composite (Fib–Chi–PVA–BW) coating. Its loss weight and spoilage rate after 20 days were 3.63% and 1.71%; after 20 days were 5.82% and 7.26%, respectively whereas, loss weight and spoilage rate of control sample after 20 days were 11.48% and 23.29%. The presence of PVA (high biocompatibility, low tendency for protein adhesion, and low toxicity) and beeswax (a natural wax produced by honey bees) was found to increase the preservation potential of FCCPs. It is proposed that PVA increases the tightness and durability of the film while beeswax increases the hydrophobicity of FCCPs and reduces moisture loss of fruits. The results also showed that FCCPs can extend the shelf‐life of longan fruits up to 30 days of storage at 5 °C and relative humidity of 90–95%, indicating their potential as an attractive alternative to improve the quality of fresh fruits during storage.