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The thymol based Schiff bases (Sbs) were proved to be a well-known probe possessing photophysical characteristics under the reinforcement of absorption and fluorescence spectroscopy. This further enlightens our zeal to work on these probes in aqueous solutions of Cetyltrimethylammonium bromide (CTAB), Sodium dodecyl sulfate (SDS) and Triton X-100 (TX-100), respectively. The well-known instruments spectrophotometer and spectrofluorometer were used to observe the absorption and fluorescence spectral measurements in aqueous surfactants medium. Solubilization studies explored how well a probe dissolves or disperses in different media thereby influencing its photophysical properties. The obtained critical micellar concentration (CMC) values showed coherence with their literature values. The large binding constants (K_b) ranging 10⁶ revealed good synergy between Sbs and the studied micelles. These findings reveal distinct solubilization patterns that are influenced by electrostatic interactions and the nature of micellar assemblies. These Sbs reside in the hydrophilic–hydrophobic peripheral regions in case of SDS and CTAB, quite the reverse, they get housed in the palisade layer of TX-100. The negative ΔG_mic and ΔG_b values corroborate spontaneity and stability of the micellization process. This research highlights the prospect of aqueous micellar systems connotation with the principles of green chemistry (GC) and some of the Sustainable Development Goals.

In this study, we employed orange peel as a carbon source and phenylalanine as a nitrogen source, leading to the successful development of an economical and environmentally friendly approach for synthesizing fluorescent nitrogen-doped carbon dots (N-CDs) via a one-step hydrothermal method. The morphology of the prepared N-CDs was characterized using TEM, XPS, Raman, XRD, and FT-IR techniques. The results indicate that N-CDs exhibit a spherical structure with an average diameter of approximately 2.28 nm and are abundant in oxygen and nitrogen functional groups. When exposed to ultraviolet light, N-CDs exhibit strong blue fluorescence with a peak emission wavelength at 414 nm. The fluorescence quantum yield is as high as 14.2%. Meanwhile, the fluorescence of N-CDs could be selectively quenched by Fe³⁺, showing a linear correlation with Fe³⁺ concentrations ranging from 66 to 300 µM and achieving a minimum detection limit of 0.42 µM. It is noteworthy that N-CDs demonstrate excellent biocompatibility and low toxicity and have been successfully utilized for the detection of Fe³⁺ in A549 cells. In conclusion, these fluorescent N-CDs exhibit the potential to serve as highly sensitive probes for the detection of Fe³⁺ ions in biological systems.

The selective removal of radionuclide ¹³⁷Cs from high-level liquid wastewater (HLLW) remains a big challenge due to its high radioactivity, high acidity, and complex constitution. Ammonium molybdophosphate (AMP) is considered to be an excellent adsorbent for efficient removal of Cs⁺ from complex systems, but it is challenging to use in practical HLLW contexts due to its fine powder size. To solve the issue, a new AMP-polytetrafluoroethylene (AMP-PTFE) composite was prepared by loading AMP particles onto the surface of PTFE sphere and possessed a larger specific area, which favors to column separation in the practical process. Remarkably, this composite also exhibited the considerable stability and adsorption properties under high concentrations of HNO₃, and the maximum adsorption capacity of Cs⁺ onto AMP-PTFE in 3 mol L⁻¹ HNO₃ solution fitted by a Langmuir model is 53.42 mg g⁻¹, which was higher than that of similar adsorbents. In addition, kinetic studies indicated that Cs⁺ adsorption on AMP-PTFE was fast and reached adsorption equilibrium within 60 min in 3 mol L⁻¹ of HNO₃, and the adsorption data had a good fit to pseudo-second-order kinetics, which were attributed to the loading and dispersing of AMP on the surface of PFTE spheres, providing much more adsorption sites favorable to ion-exchange between NH₄⁺ and Cs⁺. Notably, the adsorption performance of AMP-PTFE hardly decreases after five cycles of adsorption–desorption. These results demonstrated that loading of AMP onto PTFE spheres was an effective way to promote AMP material application in a stronger acidic environment, and the prepared AMP-PTFE material presented a promising potential for the removal of ¹³⁷Cs from the actual HLLW systems.

In this study, we have synthesized a piperazine-based Schiff base alkyne (PSBA) as an efficient UV-visible chemosensor for Zn (II). PSBA was characterized using ¹H NMR, ¹³C NMR, FT-IR, mass spectrometry, and DFT. TGA indicated high thermal stability of PSBA. Job's plot reveals a 1:1 metal-to-ligand binding stoichiometry, with a limit of detection (LOD) of 0.1 × 10⁻⁷ M and an association constant (K_a) of 4 × 10² M⁻¹ from the B-H plot. Molecular docking with carboxypeptidase (PDB ID: 1ac5) yielded a binding score of −9.79 kcal/mol. DFT provided theoretical insights into PSBA-Zn (II) complexation, confirmed experimentally by mass spectrometry and FT-IR. PSBA exhibited notable antibacterial, antioxidant, and anticancer activities.

This study theoretically characterizes the noncovalent interactions between the drug Vadadustat (VD) and four common solvents: dimethyl formamide (DMF), dimethyl sulfoxide (DMSO), ethanol (EtOH), and water. Using Density Functional Theory (DFT) at the ωB97XD/cc-pVDZ level, 12 distinct VD-solvent systems were optimized to explicitly model solvation dynamics. The negative binding energies calculated for all systems confirm the thermodynamic favorability of complex formation. A multi-tool protocol BerchNCI 1.0, which includes Natural Bond Orbital (NBO) analysis, Quantum Theory of Atoms in Molecules (QTAIM), Noncovalent Interaction (NCI) analysis, Interaction Region Indicator (IRI), and XEDA (energy decomposition analysis), was employed to provide a comprehensive understanding of the interactions. The results consistently indicate that VD forms the strongest interactions with DMSO, particularly in the VD-DMSO-C system, which showed the most negative binding energy (-27.92 kcal/mol) and the highest stabilization energy in NBO analysis (34.02 kcal/mol). QTAIM analysis further supported this finding, identifying stronger hydrogen bonds in the VD-DMSO-C, VD-EtOH-C, and VD-water-A systems. The NCI and IRI analyses corroborate these findings, revealing stronger hydrogen bond regions for VD-DMSO-C, VD-EtOH-C, and VD-water-A. XEDA confirmed that attractive forces, primarily electrostatic and exchange components, dominate the interactions in all systems. This detailed molecular-level investigation provides crucial insights into the stability, solubility, and bioavailability of VD. Future work will extend this analysis to mixed solvent environments and interactions with biological macromolecules to better predict drug behavior in a complex physiological milieu.

Conventional ultraviolet (UV) absorbers used to enhance the anti-UV performance of medical materials are often toxic and potentially harmful to humans. Therefore, developing a safe alternative to protect against UV radiation is of great importance. In this research, a transparent material was prepared by copolymerizing methyl methacrylate (MMA), hydroxyethyl methacrylate (HEMA), and methacryloxy-terminated PDMS (M-PDMS). Compared to a PDMS-MMA copolymer, the cut-off wavelength of the PDMS-HEMA-MMA copolymers extended from 325 to 355 nm without the use of any UV absorbers, while the transmittance in the range of 355–800 nm could be adjusted by regulating HEMA content. SAXD and atomic force microscope (AFM) characterization confirmed that the copolymers underwent phase separation after the addition of HEMA, resulting in an increase in light scattering. Besides, increasing the HEMA content enhanced the hydrophilicity of the PDMS-HEMA-MMA copolymers and reduced the protein adsorption amounts by 39.0%. Fourier transform infrared spectra (FTIR) analysis revealed that hydrogen bonds formed between the -OH groups in HEMA and other macromolecules, which significantly enhanced the thermal stability and T_g of the copolymer. The addition of HEMA also decreased the rigidity and increased the elasticity of the copolymers. This PDMS-HEMA-MMA copolymer with anti-fouling and UV-visible shielding properties is promising for application in ophthalmology.

Metastatic breast cancer represents a significant global health challenge. Disruption MTDH-SND1 interaction has emerged as an effective approach for targeting breast cancer. In this work, SDN1 structure was selected for computational analysis using a series of N4HDPP derivatives as SDN1 predicted inhibitors through in silico approaches, including molecular docking, MMGBSA rescoring, MEP study, MD simulations, and ADME-T properties. MTDH_peptide was extracted from SND1-MTDH structure, and chosen as a reference for these derivatives. Interestingly, compounds 14, 18, 12, and 13 obtained the most favorable Vina scores, ranging from −7.6 to −8.0 kcal mol⁻¹, indicating stronger predicted binding within the SND1 pocket relative to the other screened N4HDPP compounds and better than the co-crystallized ligand C-26-A2 (−6.6 kcal mol⁻¹). The quantitative MEP analysis was performed as comparative study to predict the main N4HDPP interactions. Six molecular dynamics simulations at 100 ns were carried out for the hits along with references; all trajectory analyses (RMSD, RMSF, Rg, SASA, distance analysis, and MMPBSA) validate the stability of the selected systems. Indeed according to ADME-T predictions, all molecules showed a rather favorable drug-likeness profile. Our research unveils that compounds: 12, 13, 14, and 18 as potential competitors of MTDH and inhibitors of SND1, establishing a robust groundwork for disrupting the MTDH-SND1 interaction and advancing cancer drug discovery.

This review article covered the use of electrochemical and optical techniques for 17β-estradiol(E2) and Progesterone(P4) detection. In this study, many types of nanoparticle-based electrochemical and optical biosensors for Progesterone(P4) and 17β-estradiol(E2) detection are critically examined. The sex steroid hormones progesterone(P4) and 17β-estradiol (E2) are produced by the human ovarian follicle and corpus luteum via the traditional steroidogenesis route throughout the reproductive years before menopause. Cholesterol or acetate is the starting material in this process. These hormones play a major role in foetal development, the early pregnancy, control of the menstrual cycle, and reproductive tissues. Disproportionality of these hormones in the human body may result in undesired side effects such as breast soreness, headache, mood swings, anxiety, infertility, premature puberty, hyperandrogenism, hyperthyroidism, and, probably, ovarian cancer. Progesterone(P4) and 17β-estradiol(E2) are naturally occurring endocrine-disrupting chemicals (EDCs) that are excluded by both domestic animals and people. Therefore, the development of effective techniques for the measurement of Progesterone(P4) and 17β-estradiol(E2) is urgently needed. We reviewed the many research publications on 17β-estradiol (E2) and Progesterone(P4) that are available in the literature. To achieve highly sensitive detection of 17β-estradiol(E2) and progesterone(P4), we carefully examined several studies that use a range of interfering agents and nanomaterials. 17β-estradiol(E2) and progesterone(P4) can be measured analytically using HPLC, gas chromatography-mass spectrometry, and liquid chromatography mass spectrometry. These techniques are very sensitive and accurate. Nevertheless, they necessitate costly and advanced equipment, intricate, multi-step sample preparation processes, and lengthy analysis periods. Taking these restrictions into account, electrochemical and optical biosensors based on nanoparticles have been reported for the sensing of 17β-estradiol (E2) and progesterone(P4) employing biorecognition molecules such as aptamers, functional polymers, or antibodies. Our goal is to consolidate all of the previously published data on 17β-estradiol(E2) and progesterone(P4) sensing and compare each approach; we primarily concentrated on the principle, observations, detection limit, reaction mechanism, and concentration.

A straightforward and efficient multicomponent strategy has been developed for the synthesis of fused heterocyclic Schiff base derivatives featuring chromene and pyrano[2,3-d]pyrimidine frameworks. Utilizing a catalytic amount of sulfamic acid, the reaction proceeds under reflux through the condensation of cyclic diketones, malononitrile, and benzaldehyde. Subsequent Schiff base formation with aromatic aldehydes yields good amounts of structurally diverse hybrid molecules. This metal-free protocol involves sequential C─C and C─N bond formations, demonstrating broad substrate tolerance. Key advantages include the recyclability of the catalyst, mild reaction conditions, minimal purification requirements, and operational simplicity. The approach provides rapid access to bioactive scaffolds with pharmacologically significant fused ring systems. Preliminary antimicrobial evaluations of the synthesized compounds revealed promising activity, highlighting their potential as therapeutic candidates. Overall, this methodology offers a sustainable and scalable route for constructing medicinally valuable heterocyclic architectures.

Dengue, rapidly evolving arboviral disease, has a profound impact on human health worldwide. The increase in dengue cases reinforces the urgent need for developing effective therapies. Despite recent advancements in dengue research, the presence of four antigenically distinct serotypes, antibody-dependent enhancement, and the lack of preclinical animal models slow down drug development. In this context, bioactive compound-abundant medicinal plants offer a promising alternative owing to their immense therapeutic potential. Their traditional uses against infectious diseases provide a sound basis for their exploration in the current anti-dengue drug discovery. However, in-depth scientific validation is necessary to ensure their safety and efficiency. The present study aimed to evaluate the anti-dengue potential of phytochemicals from Aegle marmelos leaf extract using in silico approaches. The virtual screening results identified four top hit compounds: Kuwanon Z, Bebeerine, Tiliacorine, and Ganosporelactone A. These hit candidates were further investigated for pharmacokinetic and toxicokinetic analysis. Molecular dynamics simulation studies were conducted to understand the dynamic behavior and structural constancy of the dengue virus helicase domain upon interaction with the top-hit compounds. Among the investigated hits, Kuwanon Z demonstrated enhanced binding affinity and structural stability with the helicase domain, highlighting its potential as a promising lead compound for dengue.