Ketorolac (Ket), a widely used nonsteroidal anti-inflammatory drug (NSAID), alleviates pain and inflammation in chronic diseases by inhibiting cyclooxygenase (COX) enzymes. However, its non-selectivity for COX-1 and COX-2 often leads to adverse effects. In this study, a series of Ket-tripeptide conjugates with controlled chirality were synthesized and systematically analyzed to enhance COX-2 selectivity. These amphiphilic Ket-capped peptides self-assemble in water, forming supramolecular hydrogels at pH 7.0 that showed drug-release properties. Among them, Ket-Gly-_D-Phe-_D-Phe demonstrated significantly higher selectivity for COX-2, an enzyme upregulated during inflammation. While Ketorolac and most Ket-peptides in this study exhibited a COX-2/COX-1 ratio below 1, Ket-Gly-_D-Phe-_D-Phe achieved a remarkable COX-2/COX-1 ratio of 5.8. This result underscores the critical role of chirality control in improving COX-2 selectivity, offering a promising strategy to develop safer and more effective anti-inflammatory therapeutics. The findings suggest that supramolecular hydrogels of Ket-Gly-_D-Phe-_D-Phe could serve as potential candidates for topical and drug-release applications, minimizing systemic toxicity while maximizing therapeutic efficacy.

Selenopyrimidine compounds, though less explored than their thieno[2,3-d]pyrimidine counterparts, exhibit significant potential as multifunctional agents. In this study, a series of novel pyrimidoselenolo[2,3-d]pyrimidine compounds was synthesized using a straightforward methodology. The structural characterization of the compounds was performed using elemental analyses, FT-IR, ¹H NMR, and ¹³C NMR spectroscopy. Their antimicrobial activities were evaluated using the agar well diffusion method against various fungal and bacterial strains, with minimum inhibitory concentrations (MICs) compared to ciprofloxacin and ketoconazole as standards. Compounds with phenyl substituents displayed superior antibacterial and antifungal activities, while amino carboxamide derivatives showed comparatively lower efficacy. Additionally, the luminescence of selected molecules was explored in DMSO solutions and the solid state. Compounds exhibited strong absorption up to 450 nm and concentration-dependent emission behavior, with a clear red shift in emission spectra owing to the molecular aggregation. DFT calculations revealed significant changes in the structure of the ground and excited states, providing insights into the observed luminescence behavior. Molecular docking studies revealed a high affinity of target compounds to topoisomerase II enzyme. All target compounds were predicted to have acceptable physicochemical and pharmacokinetic parameters. Our findings feature the dual potential of selenopyrimidine derivatives as effective antimicrobial agents and promising candidates for luminescent applications. Thanks to combining biocompatibility and emission properties to present these compounds as possible candidates for biological applications such as bioimaging and bioprobes.

Corrosion presents a significant challenge across various industries, resulting in considerable economic losses and safety risks. Organic compounds that contain aryl moieties and hetero atoms like nitrogen and oxygen have potential applications as efficient inhibitors and coating layers for the surface of metals. Herein, we investigate the corrosion inhibition of mild steel in 1.0 M H₂SO₄ using newly synthesized amide-containing compounds with naphthalene (naphthamide 6C–9C) or benzene (benzamide 6C–9C) structures. Characterization of these inhibitors via IR and NMR spectroscopy confirmed their chemical structures. Electrochemical analyses, including open circuit potential and potentiodynamic polarization tests, showed that these compounds significantly reduce the corrosion rate of mild steel. They achieved inhibition efficiencies up to 80% at optimal concentrations. The enhanced performance of these inhibitors is linked to their greater molecular weight and longer alkyl chains, which improve adsorption and surface coverage. Photophysical investigations revealed notable solvatochromic effects and red shifts in polar solvents, indicating strong interactions with the environment. Density Functional Theory (DFT) calculations provided further insights into the molecular structure, electronic distributions, and adsorption behavior, confirming the higher efficiency of series naphthamide 6C–9C compared to benzamide 6C–9C. Moreover, molecular Dynamics (MD) simulations corroborated the formation of stable protective layers on the metal surface. From the DFT calculations it is evidently that naphthamide 9C exhibited a smaller HOMO–LUMO energy gap compared to compound benzamide 9C, indicating higher reactivity and greater inhibitory efficiency. The integration of experimental and theoretical findings confirms that amide-containing naphthalene and benzene derivatives are highly effective corrosion inhibitors, suitable for industrial applications.

A series of new AIE systems based on the pyrimidothienopyrimidine skeleton were efficiently synthesized and fully characterized. These compounds exhibited weak emission in solution but strong solid-state fluorescence with a red shift. Notably, compound 16 displayed unique white-light emission from a single-component system and tunable emission colors in DMF/water mixtures. This dual emission behavior, arising from AIE and excimer formation, is unprecedented for pyrimidothienopyrimidine derivatives. Although compounds 9a and 9b exhibited AIEE behavior, compounds 15c and 18 demonstrated AIE behavior, with significantly enhanced fluorescence intensity upon water addition. Moreover, most synthesized compounds exhibited moderate to strong antimicrobial activity against various bacterial and fungal strains, suggesting their potential for biological applications.

The discovery of novel Aggregation-Induced Emission (AIE) systems based on heterocyclic compounds holds significant potential. In this study, a series of new AIE systems based on thieno[2,3-d]pyrimidine moiety synthesized and characterized by spectroscopic analyses. These compounds exhibited weak emission in DMSO solution but displayed strong solid-state fluorescence at λ_max=556, 527, 527, and 515 nm for compounds 7 a, 7 b, 7 c, and 7 e respectively. Additionally, compound 10 exhibited emission at 480 nm in DMSO, which was red-shifted to 490 nm in the solid state. Furthermore, the AIE behavior for these compounds was investigated in different DMSO/H₂O fractions. Compounds 7 a–c, 7 e, and 10 exhibits a typical AIE behavior since these compounds showed weak fluorescence intensity in pure DMSO but sharply increased while the water content reached 80 % in the case of compounds 7 a–c, and 7 e, and 90 % in compound 10. Moreover, Density Functional Theory (DFT) calculations supported the role of molecular packing and intermolecular interactions in modulating the luminescence properties. Molecular docking studies suggested the potential of these AIE compounds as anticancer agents. Compound 7 a exhibits a strong binding affinity of −9.6 kcal/mol for CDK-2 compared with abemaciclib, palbociclib, and ribociclib drugs, indicating its potential as a potent CDK-2 inhibitor.

The synthesis of two conjugated polymers (P1 and P2) for supercapacitor application was reported. The materials were prepared using a condensation reaction between tetraphenylethene (TPE) with di-(TPE-2CHO) or tetra-carboxaldehyde (TPE-4CHO) derivatives and 1,5-diaminonaphthalene (1,5-DAN). The polymers were characterized using Fourier transforms infrared (FT-IR), solid-state ¹³C nuclear magnetic resonance (¹³C NMR), scanning electron microscopy (SEM), X-ray diffraction (XRD), and diffuse reflectance spectroscopy (DRS). P1 and P2 polymers displayed a spherical shape, with particle sizes of 6.8 ± 1 μm and 0.97 ± 0.1 μm, respectively. In addition, P1 and P2 exhibited wide light absorption (200–466 nm), accompanied by a relatively low bandgap of 2.3 eV and 2.4 eV for P1 and P2 respectively. Electrochemical investigations of P1 and P2 revealed redox behavior observed in the cyclic voltammetry (CV) curves suggesting a faradaic charge storage mechanism. At a scan rate of 1 mV/s, P1 and P2 demonstrated specific capacitances of 274.8 F/g and 207.9 F/g, respectively. The electrochemical performance of both polymers was further analyzed using galvanostatic charge-discharge (GCD), linear sweep voltammetry (LSV), and electrochemical impedance spectroscopy (EIS) using Nyquist plots. The observed decrease in charge transfer resistance for P1 and P2 can be ascribed to the conjugation within their chemical structures. The polymer can be recycled for 5000 cycles with <10 % loss of the polymer's efficiency.

In this work, we synthesized new 5, 6, 7, 8-tetrahydroisoquinolines and 6, 7, 8, 9-tetrahydrothieno[2, 3-c]isoquinolines derivatives, and the structures of these new compounds were confirmed with different spectroscopic techniques. Furthermore, the anticancer activities of these compounds were assessed against eight tumor cell lines and one normal human skin fibroblast cell line (HSF). Subsequently, IC₅₀ values of the synthesized compounds were determined for two specific cancer cell lines. Compound 3 exhibited the most potent antiproliferative activity against the HEPG2 cell line, whereas compound 9c demonstrated superior efficacy against the HCT116 cell line. Moreover, the mechanism of action for compound 3 on HEPG2 cells using flow cytometry and Annexin V-FITC apoptosis analysis was studied. Compound 3 caused cell cycle arrest at the G2/M with a 50-fold increase in apoptosis of the HEPG2 cell line. Finally, a molecular docking study was conducted to assess the inhibitory potential of compounds 3 and 7 against the RET enzyme. Results indicated that compounds 3 and 7 bind to the RET enzyme with binding energies of −5.2 and −5.6 kcal/mol, respectively. Although these values suggest inhibitory activity, they are less potent than the standard inhibitor, alectinib, which exhibits a binding energy of −7.2 kcal/mol.

A heterojunction of UiO-66 and MoS₂ are fabricated via hydrothermal method and their photocatalytic performance towards methyl red adsorption was investigated. A series of characterizations, such as HRTEM, EDX, XRD, BET, FTIR, were carried out to investigate the synthesis and morphological properties of hybrid materials and confirmed the growth of MoS₂ nanostructures on the surfaces of UiO-66 and its self-assembly as a flower-like structure which efficiently prohibited the photogenerated charge carriers’ recombination. The electrochemical impedance spectra (EIS) are measured to investigate photoelectrochemical behavior. Compared to pure UiO-66 and MoS₂, the flower-like hybrids (UMS 20 %) shown exceptional performance for methyl red degradation under UV-irradiation. the degradation values at different irradiation times were investigated by two concentrations of methyl red 10 and 5 mg/L. UiO-66, MoS₂ and UiO-66/MoS₂ hybrid show high-performance photocatalytic efficiency towards Methyl Red. Cationic methyl red decomposition showed a synergistic effect of the hybrids (UiO-66/MoS₂) on wastewater treatment.