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The therapeutic potential of plant-derived polyphenols has garnered significant attention due to their roles in modulating inflammation and cancer progression. Viola odorata ( V. odorata ), traditionally used in herbal medicine, is known for its bioactive constituents, yet comprehensive profiling of its floral phytochemicals—particularly phenolic acids, flavonoids, and anthocyanins—remains limited. This study was pharmacologically designed to investigate the detailed phytochemical composition of V. odorata flowers and evaluate their anti-inflammatory and anticancer activities, aiming to identify novel natural agents for therapeutic development. Methanolic extracts of V. odorata flowers were analyzed for total phenolics, flavonoids, and anthocyanins using spectrophotometric methods. HPLC and UPLC/ESI–MS techniques were employed to identify and quantify individual compounds. Structural elucidation of isolated flavonoids was performed using advanced spectroscopic techniques. The anti-inflammatory and cytotoxic effects of the extract and isolated flavonoids were assessed in vitro using hepatocellular carcinoma (HepG2), human colonic epithelial (Caco-2), and colorectal carcinoma (HTC-116) cell lines. Molecular dynamics simulations were conducted to explore the interactions underlying the observed bioactivities. The methanolic extract contained 81.34 ± 0.17 mg GAE/g of total phenolics, 69.45 ± 0.24 mg CE/g of flavonoids, and 92.43 mg cyanidin-3-glucoside/100 g of anthocyanins. HPLC analysis revealed twelve phenolic acids and ten flavonoids, with gentisic acid (391.37 μg/g), apigenin-7-glucoside (417.22 μg/g), catechin (372.56 μg/g), and rutin (262.73 μg/g) being predominant. UPLC/ESI–MS identified 8 phenolic acids and derivatives, 3 flavonols, 4 flavones, 14 flavonoid glycosides, and 5 anthocyanins derived from cyanidin, delphinidin, and petunidin. Three flavonoids—5,7-dihydroxy-3,6-dimethoxyflavone, luteolin 7- O -glucoside, and kaempferol 3- O -rutinoside—were isolated and structurally characterized. The extract and isolated compounds exhibited dose-dependent cytotoxicity and anti-inflammatory effects across all tested cell lines. Molecular dynamics studies supported the observed inhibitory mechanisms. This study highlights the rich polyphenolic profile of V. odorata flowers and their promising anti-inflammatory and anticancer properties. The correlation between phytochemical composition and pharmacological activity underscores the therapeutic potential of V. odorata as a source of bioactive compounds for drug development.

Limonoids are important constituents of citrus that have a significant impact on promoting human health. Therefore, the primary focus of this research was to assess the overall limonoid content and isolate limonoids from Adalia lemon ( Citrus limon L.) peels for their potential use as antioxidants and anti-diabetic agents. The levels of limonoid aglycones in the C. limon peel extract were quantified through a colorimetric assay, revealing a concentration of 16.53 ± 0.93 mg/L limonin equivalent. Furthermore, the total concentration of limonoid glucosides was determined to be 54.38 ± 1.02 mg/L. The study successfully identified five isolated limonoids, namely limonin, deacetylnomilin, nomilin, obacunone 17-O-β-D-glucopyranoside, and limonin 17-O-β-D-glucopyranoside, along with their respective yields. The efficacy of the limonoids-rich extract and the five isolated compounds was evaluated at three different concentrations (50, 100, and 200 µg/mL). It was found that both obacunone 17-O-β-D-glucopyranoside and limonin 17-O-β-D-glucopyranoside possessed the highest antioxidant, free radical scavenging, and anti-diabetic activities, followed by deacetylnomilin, and then the limonoids-rich extract. The molecular dynamic simulations were conducted to predict the behavior of the isolated compounds upon binding to the protein's active site, as well as their interaction and stability. The results revealed that limonin 17-O-β-D-glucopyranoside bound to the protein complex system exhibited a relatively more stable conformation than the Apo system. The analysis of Solvent Accessible Surface Area (SASA), in conjunction with the data obtained from Root-Mean-Square Deviation (RMSD), Root-Mean-Square Fluctuation (RMSF), and Radius of Gyration (ROG) computations, provided further evidence that the limonin 17-O-β-D-glucopyranoside complex system remained stable within the catalytic domain binding site of the human pancreatic alpha-amylase (HPA)-receptor. The research findings suggest that the limonoids found in Adalia lemon peels have the potential to be used as effective natural substances in creating innovative therapeutic treatments for conditions related to oxidative stress and disorders in carbohydrate metabolism.

Dodonaea viscosa has long been recognized for its medicinal value, yet a comprehensive understanding of its phytochemical composition and bioactivity remains limited. In this study, a flavonoid-enriched fraction from D. viscosa leaves was investigated by LC–ESI–MS analysis, revealing six phenolic acids and their derivatives alongside sixteen flavonoids, primarily flavones and flavonols. Quantitative analysis confirmed high levels of flavones and flavonols (2518.6 ± 0.13 mg rutin equivalent/100 g extract), while flavanones and dihydroflavonols were present at significantly lower concentrations (401.2 ± 0.11 mg naringenin equivalent/100 g extract). The extract demonstrated potent antioxidant activity, with DPPH scavenging values of 58.36 ± 18, 76.85 ± 13, and 89.75 ± 19%, and ABTS scavenging values of 69.56 ± 0.06, 76.42 ± 0.10, and 84.28 ± 0.07% at concentrations of 10, 50, and 100 μg/mL, respectively. It also exhibited strong dual inhibitory effects against COX-2 (IC₅₀ = 38.21 μg/mL) and 5-LOX (IC₅₀ = 40.72 μg/mL), comparable to indomethacin (IC₅₀ = 33.03 μg/mL) and zileuton (IC₅₀ = 33.41 μg/mL). Mechanistic insights from tandem mass spectrometry and molecular docking further confirmed key interactions responsible for these bioactivities. Collectively, these findings underscore the therapeutic potential of D. viscosa as a natural source of multifunctional bioactive compounds suitable for pharmaceutical and nutraceutical applications. Molecular docking further validated the strong binding affinities of the major flavonoids, with isokaempferide showing particularly stable interactions with COX-2, 5-LOX, and NAD(P)H oxidase. MM-GBSA and hydrogen bond analyses highlighted key residues involved in target inhibition, reinforcing the experimental findings and supporting the potential of D. viscosa flavonoids as promising multifunctional therapeutic leads.

There is a high demand for high performance, effective and eco-friendly corrosion inhibitors for industrial applications. Consequently, many researchers are focused on developing efficient, cost-effective materials to protect metals. In this study, an ecofriendly chitosan methionine derivative (M) was developed, synthesized, characterized, and tested for its anticorrosion properties. The ability of this compound as a corrosion inhibitor for carbon steel (CS) was confirmed through weight loss measurements (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) studies in a 1.0 M hydrochloric acid solution. The findings showed that the inhibitor, M, achieved a maximum inhibition efficiency of 99.8% at a concentration of 100 ppm by the PDP method. Additionally, the corrosion potential value, being less than 85 mV, supported classifying M as a mixed-type inhibitor with a cathodic tendency. The adsorption behavior of the inhibitor on the CS surface was consistent with Langmuir’s adsorption isotherm. EIS data also confirmed that increasing inhibitor concentration raised the charge transfer resistance ( R ct ), indicating improved protection. Surface examination using scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX) revealed the formation of a protective layer of the M molecules on the CS surface. Moreover, theoretical studies, including analyses of the highest occupied molecular orbital (EHOMO), lowest unoccupied molecular orbital (ELUMO), dipole moment (µ), were thoroughly examined. Overall, both experimental and theoretical findings demonstrate that this derivative can effectively form a protective layer and mitigate corrosion.

Paracetamol overdose causes severe hepatotoxicity. Sonchus oleraceus is traditionally used to treat liver disorders, but its potential against paracetamol-induced liver injury is unexplored. This work aimed to investigate the protective mechanisms of an S. oleraceus extract (SOEtOH) using in vivo, histological and biochemical assessments along with metabolomics profiling and in silico studies, including molecular docking and dynamic simulations (MD). SOEtOH was administered to rats with paracetamol-induced hepatotoxicity at 50, 100, and 200 mg/kg doses. Serum enzymes, hepatic antioxidants, and histopathology were evaluated. UPLC-MS characterized bioactive metabolites and molecular docking and assessed their anti-inflammatory potential. SOEtOH significantly restored serum ALT and AST toward normal levels in a dose-dependent manner. It also replenished depleted hepatic glutathione (up to 3.9-fold) and superoxide dismutase (up to 4.7-fold). Immunohistochemistry revealed SOEtOH progressively attenuated caspase-3 expression related to apoptosis. It also ameliorated characteristic histopathological alterations like necrosis, inflammation, and sinusoidal congestion. Thirty-two bioactive metabolites, including flavonoids, phenolic acids, and terpenes, were identified. Molecular docking revealed potent anti-inflammatory effects via JNK inhibition, with luteolin-O-dihexoside, isorhamnetin-O-hexoside, di-O-caffeoylquinic, and kaempferol-O-hexoside having the strongest binding affinities. MD simulations demonstrated that these compounds' complexes significantly contribute to JNK1 and JNK2's catalytic binding site. This integrated study demonstrates that SOEtOH protects against paracetamol hepatotoxicity by mitigating oxidative stress and inhibiting pro-inflammatory/apoptotic signaling. Our results reveal therapeutic lead compounds that may be further explored for clinical applications.

Metal nanoparticle synthesis using plant has emerged as an eco-friendly, clean, and viable strategy alternative to chemical and physical approaches. The fruit extract of (SP) was utilized as a reducing and stabilizing agent in the synthesis of gold (AuNPs) and copper (CuNPs) nanoparticles. UV-Vis spectra of the AuNPs and CuNPs showed peaks at the wavelengths of 530 nm and 440 nm, respectively. Transmission electron microscopy showed that nanoparticles exhibited a mainly spherical form, with a distribution range of 100 to 113 nm in diameter for AuNPs and of 130 to 135 nm in diameter for CuNPs. While energy-dispersive X-ray spectroscopy was able to confirm the existence of AuNPs and CuNPs. The alcoholic extract of the fruit SP was analyzed by GC-MS in order to identify whether or not it contained any active phytochemicals. Fourier-transform infrared spectra confirmed the presence capping functional biomolecules of SP on the surface of nanoparticles that acts as stabilizers. Analysis of the zeta potential revealed that NPs with high degree of stability, as demonstrated by a strong negative potential value in the range of 25.2 to 28.7 mV. Results showed that both green AuNPs and CuNPs have potential antimicrobial activity against human pathogens such gram-negative bacteria and gram-positive bacteria, with CuNPs having antimicrobial activity higher than AuNPs. In addition, AuNPs and CuNPs have promising antioxidant and anticancer properties when applied to MCF-7 and MDA-MB-231 breast cancer cells. Studies of molecular docking of SP bioactive compounds were conducted against methenyl tetrahydrofolate synthetase. Among all of them, Beta - Sitosterol was the most prominent. These AuNPs and CuNPs are particularly appealing in a variety of applications in the pharmaceutical and medicinal industries due to their economical and environmentally friendly production.

A new class of poly-fused pyrazolo, pyrano, and pyrimidino derivatives 2a , b-9a , b were synthesized in this study, and their biological properties as analgesics and anti-inflammatory agents were examined. The pharmacological activity of some synthesized substances were better than those of reference controls where, compounds 6b , 7b , 8b and 9b have strong analgesic activity in comparison while, compounds 7b , 8a and 9b have strong anti-inflammatory activity. Also, molecular docking, molecular dynamic (MD) simulations and thermodynamic calculation were studied. Detailed synthesis, pharmacological activity, spectroscopic analysis and molecular docking were provided.

In the current study, oxidized cellulose onto cellulose tricarboxylate (CTC) using 2,2,6,6 tetramethylpiperidine-1-oxyl (TEMPO) and periodate-chlorite oxidation. The ethyl-3-(4-chlorophenyl)-2-cyanoacrylate (W) and 2-chloro3-hydarzinoquinoxaline (R) were formulated into CTC and coded, CTC/W and CTC/R, respectively, that were utilized as ligands in the design synthesis of novel nanocomposites. The prepared nanocomposites were characterized using Fourier-transformed infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Molecular docking and Molecular dynamic (MD) simulations that supported the antimicrobial and cytotoxicity assays were carried out. Physicochemical analysis and topographic studies have affirmed the formulation of nanocomposites. The antimicrobial tests revealed a significant.CTC exhibited more potent activity than CTC/W, indicating its potential as an effective antimicrobial agent. The cytotoxicity test against BJ1 normal cells showed a low effect toward nanocomposites at a 100 µg/mL concentration. A molecular dynamics simulation study of the most active CTC/R and CTC/W was performed to calculate binding free energies using molecular mechanics-generalized born surface area (MM/GBSA). Furthermore, the computational studies revealed that CTC/W showed a high affinity toward the active site of E. coli beta-Ketoacyl-acyl carrier protein synthase III Ec FabH, which provides a strong platform for new structure-based design efforts.

The current study outlines a synthetic method for creating a new class of indazol-pyrimidine derivatives 4a–h and 5a–h. The new derivatives were evaluated as in vitro cytotoxic agents against three types of cancer cell lines (MCF-7, A549 and Caco-2), utilizing the MTT assay. Compounds 4a, 4c, 4d, 5a and 5f demonstrated potent cytotoxic activity against MCF-7 cell line, showing higher activity than the reference drug Staurosporine. Among the examined compounds, 5f showed a strong cytotoxic effect against all three tested cancer cells (MCF-7, A549 and Caco-2), with IC50 values of 1.858, 3.628 and 1.056 µM, respectively. In comparison, the reference drug exhibited IC50 values of 8.029, 7.354 and 4.202 µM respectively, indicating promising anti-proliferative potential of compound 5f. On the other hand, Compound 4b demonstrated the greatest potency against Caco-2 cell line, with an IC50 of 0.827 µM, markedly outperforming reference compound’s IC50 of 4.202 µM. Furthermore, compound 5h revealed significant anti-proliferative activity against A549 cell line, with an IC50 value of 1.378 µM, compared to the reference drug, with an IC50 value of 7.354 µM. Additionally, the molecular docking study revealed a strong binding affinity of compound 5f within the binding site of the c-Kit tyrosine kinase protein, and the molecular dynamics study confirmed its stability.

In this research study, the authors successfully synthesized potent new anticancer agents derived from indazol-pyrimidine. All the prepared compounds were tested for in vitro cell line inhibitory activity against three different cancerous cell lines. Results demonstrated that five of the novel compounds—4f, 4i, 4a, 4g, and 4d—possessed significant cytotoxic inhibitory activity against the MCF-7 cell line, with IC50 values of 1.629, 1.841, 2.958, 4.680, and 4.798 μM, respectively, compared to the reference drug with an IC50 value of 8.029 μM, thus demonstrating promising suppression power. Compounds 4i, 4g, 4e, 4d, and 4a showed effective cytotoxic activity stronger than the standard against Caco2 cells. Moreover, compounds 4a and 4i exhibited potent antiproliferative activity against the A549 cell line that was stronger than the reference drug. The most active products, 4f and 4i, werr e further examined for their mechanism of action. It turns out that they were capable of activating caspase-3/7 and, therefore, inducing apoptosis. However, produced a higher safety profile than the reference drug, towards the normal cells (MCF10a). Furthermore, the dynamic nature, binding interaction, and protein–ligand stability were explored through a Molecular Dynamics (MD) simulation study. Various analysis parameters (RMSD, RMSF, RoG, and SASA) from the MD simulation trajectory have suggested the stability of the compounds during the 20 ns MD simulation study. In silico ADMET results revealed that the synthesized compounds had low toxicity, good solubility, and an absorption profile since they met Lipinski’s rule of five and Veber’s rule. The present research highlights the potential of derivatives with indazole scaffolds bearing pyrimidine as a lead compound for designing anticancer agents.