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In this study, the impact of temperature on metal-organic framework (Fe-Co-Al @BTC) structural properties and antibacterial activity was investigated. It was synthesized by both hydrothermal method and at room temperature. It exhibited remarkable differences in crystallinity, porosity, morphology, and antibacterial activity. Fe-Co-Al@BTC prepared at room temperature exhibited higher crystallinity, larger average particle size, distinct morphology, and enhanced antibacterial activity compared to the hydrothermally synthesized sample. The estimated optical band gap was found to be ~ 2.48 eV and 2.25 eV for MOF synthesized at room temperature and hydrothermal conditions, respectively which was confirmed by PL results. Antibacterial performance, evaluated using optical density measurements and the cut plug method, demonstrated 100% bacterial growth inhibition at 600 mg/L for the room temperature sample, whereas the hydrothermal sample showed 50% inhibition at the same concentration. Density functional theory (DFT) calculations with the LANL2DZ basis set revealed the MOF’s electronic and photocatalytic properties, indicating stability, moderate reactivity, and potential for photocatalytic applications through analysis of the HOMO–LUMO gap and metal-to-ligand charge transfer. Thermodynamic analysis indicated that room temperature synthesis is more favorable despite slower crystallization, while hydrothermal synthesis is faster but energetically more demanding. Both syntheses were exothermic; however, higher temperature reduces spontaneity due to entropic penalties, with Gibbs free energy confirming room-temperature synthesis as the preferred approach.

A crystal, highly efficient, environmentally friendly, and low-cost metal-organic framework iron–aluminium-based metal–organic framework composed of Fe³⁺/Al³⁺ nodes coordinated with 1,3,5-benzenetricarboxylate (BTC) linkers (Fe–Al@BTC) was synthesized by the hydrothermal method. Photoelectrochemical properties of MOF were evaluated employing Mott-Schottky and EIS Measurements. Flat band potential and carrier density were 0.76 V and 1.3 × 10 20 cm − 3 . The measurements confirmed that Fe-Al@BTC is an n-type semiconductor. It exhibited promising electrochemical properties where charge transfer resistance and double-layer capacitance were observed at the electrode/electrolyte interface. Moreover, at a scan rate of 10 mV/s, the specific capacitance of Fe-Al@BTC MOF from cyclic voltammetry is 339.24 F/g. The structure BTC and MOF were optimized by DFT/ B3LYP 6-31G (d, p) to clarify their physical descriptor and identify their HOMO-LUMO band gap, which was more correlated with Physical and biological results. Furthermore, the antibacterial activity of Fe-Al @BTC was evaluated by optical density measurements and the cut plug method. It showed remarkable inhibition of bacterial growth by 100% at a concentration of 600 mg\\L. Moreover, a molecular docking study of Fe-Al @BTC was performed to understand molecular interaction with Bacillus subtilis ATCC 6633 protein and its reactivity. Our results indicate that Fe-Al @BTC is a promising candidate for energy and environmental applications.

A two-dimensional covalent organic framework (2D-COF), COFTHB, was synthesized via a Schiff base condensation of terephthaldehyde and 1,4-hydrazonmethylbenzene under green, room-temperature conditions. COFTHB exhibits a mesoporous structure (pore size = 3.68 nm), excellent chemical stability, and high thermal stability up to 629 °C. It demonstrated superior antibacterial activity against both Gram-negative ( Pseudomonas aeruginosa , Escherichia coli ) and Gram-positive ( Enterococcus faecalis , Staphylococcus aureus ) bacteria compared to hydrazonmethyl benzene and a model compound (M). Molecular docking simulations revealed the interactions of COFTHB with various proteins, while Density Functional Theory (DFT) (WB97XD/6-311G) analysis of COFTHB, HB (1,4-bis( Z )-hydrazonomethyl benzene), and the model compound provided insights into their electronic properties, reactivity, and resonance effects through Frontier Molecular Orbitals (FMO), Electrostatic Potential (ESP), and Molecular Electrostatic Potential (MEP) analyses. These results suggest COFTHB as a promising platform for antibacterial applications in water treatment.

In this research, glassy carbon electrode (GCE) amplified with single-wall carbon nanotubes (SWCNTs) and ds-DNA was fabricated and utilized for voltammetric sensing of doxorubicin with a low detection limit. In this technique, the reduction in guanine signal of ds-DNA in the presence of doxorubicin (DOX) was chosen as an analytical factor. The molecular docking study revealed that the doxorubicin drug interacted with DNA through intercalation mode, which was in agreement with obtained experimental results. The DOX detection performance of ds-DNA/SWCNTs/GCE was assessed at a concentration range of 1.0 nM–20.0 µM. The detection limit was found to be 0.6 nM that was comparable and even better (in many cases) than that of previous electrochemical reported sensors. In the final step, the ds-DNA/SWCNTs/GCE showed powerful ability for determination of the DOX in injection samples with acceptable recovery data.

In this explanation, we explained how to make 5-amino-1,3,4-thiadiazol cellulose by reacting carboxymethyl cellulose (CMC) with thiosemicarbazide and undergoing intermolecular cyclization in the presence of acid medium (2R,3R,4S,5R,6R). This was confirmed by spectral analysis to be -6-(((5-amino-1,3,4-thiadiazol-2-yl)methyl)-2,5-dimethoxytetrahydro-2 H -pyran-3,4-diol (CMSC) (4). Moreover, the 1,3,4-thiazole cellulose 4 reacts with the ligand metal chlorides at a ratio of 1:2 to produce the corresponding new metal complexes. Additionally, the obtained complexes were examined using FT-IR, SEM, TGA, and UV spectroscopy, which demonstrated that the chelation of the amino group of the thiadiazole with the OH of the CMC and the presence of Cd(II), Cu(II), and Fe(III) completely altered the morphology of the CMC fibers, resulting in tiny needles on the surface and coating most of the CMC. Additionally, these complexes were shown to have antimicrobial properties, with the Cu(II) complex cellulose demonstrating excellent antimicrobial activity in comparison with other complexes. It was also demonstrated through docking with various proteins, including (PDB ID:3t88), (PDB ID:2wje), (PDB ID:4ynt), (PDB ID:1tgh), that the Cu(II) complex was more stable than other complexes. Using cyclic voltammetry, the surface oxidation and reduction of these complexes as well as their capacity for reactivity were verified. Also, these complexes' physical descriptors were explained to determine their reactivity using the DFT/B3PW91/LANDZ2 basis set. Graphical Abstract

Background: In Jordanian traditional medicine, Clematis cirrhosa is commonly employed for the management of different diseases. Numerous investigations have documented the cytotoxic properties of different Clematis species against numerous types of cancer. Previously, we demonstrated the potential cytotoxicity of Clematis cirrhosa against HT-29 colorectal cancer cells. Extending our work, the current research aimed to explore the possible mechanisms underlying its antiproliferative activity with a plant safety evaluation. Methods: This study evaluates the extract’s impact on the cell cycle, apoptosis, and cell migration through in vitro assays, LC-ESI-QTOF-MS/MS analysis, docking studies, and an acute toxicity evaluation. Results: The Clematis cirrhosa ethanol extract (CEE) induced G2/M phase cell cycle arrest (19.63%), triggered significant apoptosis (41.99%), and inhibited cell migration/wound healing by 28.15%. Quantitative reverse transcription polymerase chain reaction (qRT-PCR) analysis revealed increased expression of the proapoptotic markers BAX (6.03-fold) and caspase-3 (6.59-fold), along with the reduced expression of the antiapoptotic BCL-2, in CEE-treated cells. Moreover, CEE significantly restrained angiogenesis by reducing VEGF mRNA expression by 63.9%. High-resolution LC-ESI-QTOF-MS/MS studies identified 26 metabolites, including phenolic compounds, fatty acids, and triterpenoids. Docking studies suggested that manghaslin had the highest binding affinity for VEGFR-2, followed by calceolarioside B, quercetin 7-O-rhamnopyranoside, luteolin, and quercetin-3,7-O-diglucoside. On the other hand, salvadoraside exhibited the highest binding affinity for the inhibition of caspase-3, followed by quercetin-3,7-O-diglucoside, kaempferol-3,7-O-α-L-dirhamnoside, manghaslin, and tectoridin, supporting the observed apoptotic effects. Interestingly, the outcomes further indicate that a single oral administration of up to 5000 mg/kg CEE is safe for consumption. Conclusions: These outcomes point to the potential of Clematis cirrhosa as a promising candidate for further exploration in cancer therapy.

This work aimed to evaluate in vitro DNA binding mechanistically of cationic nitrosyl ruthenium complex [RuNOTSP]+ and its ligand (TSPH2) in detail, correlate the findings with cleavage activity, and draw conclusions about the impact of the metal center. Theoretical studies were performed for [RuNOTSP]+, TSPH2, and its anion TSP−2 using DFT/B3LYP theory to calculate optimized energy, binding energy, and chemical reactivity. Since nearly all medications function by attaching to a particular protein or DNA, the in vitro calf thymus DNA (ctDNA) binding studies of [RuNOTSP]+ and TSPH2 with ctDNA were examined mechanistically using a variety of biophysical techniques. Fluorescence experiments showed that both compounds effectively bind to ctDNA through intercalative/electrostatic interactions via the DNA helix’s phosphate backbone. The intrinsic binding constants (Kb), (2.4 ± 0.2) × 105 M−1 ([RuNOTSP]+) and (1.9 ± 0.3) × 105 M−1 (TSPH2), as well as the enhancement dynamic constants (KD), (3.3 ± 0.3) × 104 M−1 ([RuNOTSP]+) and (2.6 ± 0.2) × 104 M−1 (TSPH2), reveal that [RuNOTSP]+ has a greater binding propensity for DNA compared to TSPH2. Stopped-flow investigations showed that both [RuNOTSP]+ and TSPH2 bind through two reversible steps: a fast second-order binding, followed by a slow first-order isomerization reaction via a static quenching mechanism. For the first and second steps of [RuNOTSP]+ and TSPH2, the detailed binding parameters were established. The total binding constants for [RuNOTSP]+ (Ka = 43.7 M−1, Kd = 2.3 × 10−2 M−1, ΔG0 = −36.6 kJ mol−1) and TSPH2 (Ka = 15.1 M−1, Kd = 66 × 10−2 M, ΔG0 = −19 kJ mol−1) revealed that the relative reactivity is approximately ([RuNOTSP]+)/(TSPH2) = 3/1. The significantly negative ΔG0 values are consistent with a spontaneous binding reaction to both [RuNOTSP]+ and TSPH2, with the former being very favorable. The findings showed that the Ru(II) center had an effect on the reaction rate but not on the mechanism and that the cationic [RuNOTSP]+ was a more highly effective DNA binder than the ligand TSPH2 via strong electrostatic interaction with the phosphate end of DNA. Because of its higher DNA binding affinity, cationic [RuNOTSP]+ demonstrated higher cleavage efficiency towards the minor groove of pBR322 DNA via the hydrolytic pathway than TSPH2, revealing the synergy effect of TSPH2 in the form of the complex. Furthermore, the mode of interaction of both compounds with ctDNA has also been supported by molecular docking.

Background Microplastics and nanoplastics (MNPs) are emerging environmental contaminants detected in human samples, and have raised concerns regarding their potential risks to human health, particularly neurotoxicity. This study aimed to investigate the deleterious effects of polystyrene nanoplastics (PS-NPs, 50 nm) and understand their mechanisms in inducing Parkinson's disease (PD)-like neurodegeneration, along with exploring preventive strategies. Methods Following exposure to PS-NPs (0.5–500 μg/mL), we assessed cytotoxicity, mitochondrial integrity, ATP levels, and mitochondrial respiration in dopaminergic-differentiated SH-SY5Y cells. Molecular docking and dynamic simulations explored PS-NPs' interactions with mitochondrial complexes. We further probed mitophagy's pivotal role in PS-NP-induced mitochondrial damage and examined melatonin's ameliorative potential in vitro. We validated melatonin's intervention (intraperitoneal, 10 mg/kg/d) in C57BL/6 J mice exposed to 250 mg/kg/d of PS-NPs for 28 days. Results In our in vitro experiments, we observed PS-NP accumulation in cells, including mitochondria, leading to cell toxicity and reduced viability. Notably, antioxidant treatment failed to fully rescue viability, suggesting reactive oxygen species (ROS)-independent cytotoxicity. PS-NPs caused significant mitochondrial damage, characterized by altered morphology, reduced mitochondrial membrane potential, and decreased ATP production. Subsequent investigations pointed to PS-NP-induced disruption of mitochondrial respiration, potentially through interference with complex I (CI), a concept supported by molecular docking studies highlighting the influence of PS-NPs on CI. Rescue experiments using an AMPK pathway inhibitor (compound C) and an autophagy inhibitor (3-methyladenine) revealed that excessive mitophagy was induced through AMPK/ULK1 pathway activation, worsening mitochondrial damage and subsequent cell death in differentiated SH-SY5Y cells. Notably, we identified melatonin as a potential protective agent, capable of alleviating PS-NP-induced mitochondrial dysfunction. Lastly, our in vivo experiments demonstrated that melatonin could mitigate dopaminergic neuron loss and motor impairments by restoring mitophagy regulation in mice. Conclusions Our study demonstrated that PS-NPs disrupt mitochondrial function by affecting CI, leading to excessive mitophagy through the AMPK/ULK1 pathway, causing dopaminergic neuron death. Melatonin can counteract PS-NP-induced mitochondrial dysfunction and motor impairments by regulating mitochondrial autophagy. These findings offer novel insights into the MNP-induced PD-like neurodegenerative mechanisms, and highlight melatonin's protective potential in mitigating the MNP’s environmental risk.

The use of deer antlers dates back thousands of years in Chinese history. Deer antlers have antitumor, anti-inflammatory, and immunomodulatory properties and can be used in treating neurological diseases. However, only a few studies have reported the immunomodulatory mechanism of deer antler active compounds. Using network pharmacology, molecular docking, and molecular dynamics simulation techniques, we analyzed the underlying mechanism by which deer antlers regulate the immune response. We identified 4 substances and 130 core targets that may play immunomodulatory roles, and the beneficial and non-beneficial effects in the process of immune regulation were analyzed. The targets were enriched in pathways related to cancer, human cytomegalovirus infection, the PI3K-Akt signaling pathway, human T cell leukemia virus 1 infection, and lipids and atherosclerosis. Molecular docking showed that AKT1, MAPK3, and SRC have good binding activity with 17 beta estradiol and estrone. Additionally, the molecular dynamics simulation of the molecular docking result using GROMACS software (version: 2021.2) was performed and we found that the AKT1–estrone complex, 17 beta estradiol–AKT1 complex, estrone–MAPK3 complex, and 17 beta estradiol–MAPK3 complex had relatively good binding stability. Our research sheds light on the immunomodulatory mechanism of deer antlers and provides a theoretical foundation for further exploration of their active compounds.

The genus Moricandia (Brassicaceae) comprises about eight species that were used in traditional medicine. Moricandia sinaica is used to alleviate certain disorders such as syphilis and exhibits analgesic, anti-inflammatory, antipyretic, antioxidant, and antigenotoxic properties. Throughout this study, we aimed to figure out the chemical composition of lipophilic extract and essential oil obtained from M. sinaica aerial parts using GC/MS analysis, as well as their cytotoxic and antioxidant activities correlated with the major detected compounds’ molecular docking. The results revealed that both the lipophilic extract and the oil were found to be rich in aliphatic hydrocarbons, accounting for 72.00% and 79.85%, respectively. Furthermore, the lipophilic extract’s major constituents are octacosanol, γ-sitosterol, α-amyrin, β-amyrin acetate, and α-tocopherol. Contrarily, monoterpenes and sesquiterpenes accounted for the majority of the essential oil. The essential oil and the lipophilic extract of M. sinaica showed cytotoxic properties towards human liver cancer cells (HepG2) with IC50 values of 126.65 and 220.21 µg/mL, respectively. The lipophilic extract revealed antioxidant activity in the DPPH assay with an IC50 value of 2679 ± 128.13 µg/mL and in the FRAP assay, moderate antioxidant potential was expressed as 44.30 ± 3.73 µM Trolox equivalent/mg sample. The molecular docking studies revealed that ꞵ-amyrin acetate, α -tocopherol, γ-sitosterol, and n-pentacosaneachieved the best docking scores for NADPH oxidase, phosphoinositide-3 kinase, and protein kinase B. Consequently, M. sinaica essential oil and lipophilic extract can be employed as a viable management strategy for oxidative stress conditions and the formulation of improved cytotoxic treatment regimens.