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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.

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.

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.

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.

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.

Organic compounds, especially heterocyclic compounds, are known for their significant bioactivity, in this work, novel pyrimidine derivatives 3–11 were synthesized from the reaction of chalcon compound 1 with hydrogen peroxide to give oxiran compound 2 which reacted with thiourea producing the precursor key compound 3 . Elemental analysis and several spectroscopic techniques were used to determine the molecular structures of the novel derivatives. All the new analogs were screened against four human pathogenic microbial strains: Escherichia coli as Gram-negative bacteria, Bacillus subtilis as Gram-positive bacteria and the yeast Candida albicans and Aspergillus niger using agar diffusion method, suggesting broad-spectrum potential. whereas compounds 5, 9a and 11 exhibited high inhibitory action with an inhibition zone of 17–20 mm compared to standard drugs, Streptomycin and Cycloheximide. Antioxidant profile employing DPPH radical scavenging studies further proved their capacity to lower oxidative stress. Whereas compounds 5, 9a and 11 showed significant DPPH activity and antioxidant activities. Additionally, at doses of 2.0, 1.0, and 0.5 mg/ml, compounds 3, 4, 6a, 8 and 9b showed moderate antioxidant activity. Conversely, compounds 6b, 6c, 7 and 10 showed very little DPPH activity. Molecular docking tests revealed strong binding affinities with significant microbial enzymes, which corroborated these conclusions and were in line with their observed inhibitory effects. Complementary and drug-like in silico ADMET testing confirmed that Lipinski’s recommendations were followed, showing that oral delivery was suitable. Some of the produced compounds showed good pharmacological activity when compared to reference controls. A comprehensive synthesis, spectroscopic analyses, and pharmacological activity were all reported.

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.

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.

This study assessed the insecticidal efficacy of bulk and nano-formulated essential oils of citronella ( Cymbopogon nardus ) and geranium ( Pelargonium graveolens ) against the cotton leafworm Spodoptera littoralis (Boisd.) under controlled laboratory conditions. Nano-formulations were prepared using polyethylene glycol (PEG) via oil-in-water emulsification, achieving high encapsulation efficiencies (EE%) of 96.16% for citronella and 94.16% for geranium oils, with corresponding loading capacities (LC%) of 77.43% and 76.35%, respectively. Transmission Electron Microscopy (TEM) confirmed spherical nanoparticles with diameters ranging from 20 to 60 nm. Bioassay results revealed that nano-citronella exhibited the highest insecticidal activity, with the lowest LC₅₀ value (0.4111 × 10 4  ppm) and a toxicity index of 100, indicating approximately tenfold greater potency than its bulk counterpart. Nano-geranium showed a moderate enhancement in toxicity (LC₅₀ = 3.95 × 10 4 ppm) compared to the bulk oil. Biochemical analyses demonstrated pronounced disruptions in enzymatic activity: chitinase activity ranged from 4.43 ± 0.94 µg NAGA/min in bulk citronella treatments to 23.70 ± 2.90 µg NAGA/min in nano-citronella. Invertase activity increased markedly, reaching 175.34 ± 3.47 µg glucose/min in nano-citronella treatments, while total protein content varied from 750.77 ± 3.85 µg/mg tissue in nano-geranium to 1315.80 ± 1.27 µg/mg tissue in bulk citronella treatments. Developmental parameters were significantly affected with nano-citronella LC₅₀ treatments, causing prolonged larval duration (19.6 ± 0.71 days) and reduced pupal weight (178.7 ± 3.18 mg) compared with control groups. Molecular docking and molecular dynamics simulations identified geraniol as a potent natural inhibitor of bacterial chitinase (PDB ID: 1CTN), forming stable π–alkyl and van der Waals interactions with Trp252, Phe373, and Ser341, and exhibiting a strong binding free energy (–20.08 kcal/mol). The geraniol–chitinase complex displayed enhanced conformational stability (RMSD = 1.15 ± 0.15 Å) and compactness (Rg = 26.9 ± 0.09 Å) relative to the unbound enzyme. Overall, these findings demonstrate that nano-encapsulation substantially enhances the insecticidal efficacy, biochemical disruption, and molecular stability of essential oils, highlighting their potential as eco-friendly, high-efficiency biopesticides within integrated pest management (IPM) programs.

Colorectal cancer is one of the deadliest cancers in the world. The main problem with cancer treatments is that they need to protect healthy cells. Cyclin-dependent kinases (CDKs), especially CDK-2 and CDK-1, are essential for regulating the cell cycle, cell growth, and tumor genesis. Their dysregulation is frequently detected in colorectal cancer, resulting in uncontrolled cell division and resistance to apoptosis, making them attractive targets for anticancer therapy. The fungal \" Aspergillus unguis isolate SP51-EGY\" “Sh cell” (shake mycelia) extract had the most significant cytotoxic action against HCT116 cancer cells (IC 50  = 3.49 µg/mL) and a selectivity index (SI = 23.33), indicating relative cytotoxicity against cancer cells. Computational modeling and cellular phenotypic data suggest a potential mechanism of dual CDK2/1 inhibition, forming a testable hypothesis that requires direct enzymatic validation. Compounds corresponding to peaks [7] and [14] have been tentatively assigned as promising CDK inhibitors based on molecular docking studies; due to their: (1) strong binding affinities (-13.23 to -46.05 kcal/mol) confirmed by stable molecular dynamics (RMSD < 2.0 Å); (2) cell cycle arrest mediated by dual CDK2/1 inhibition; and (3) favorable drug-like properties, such as molecular weight < 500 Da, good intestinal absorption, and minimal toxicity. Critical interactions with CDK2 (Tyr16, Phe81) and CDK1 (Met88) active site residues were identified by structural analysis. These interactions competed with ATP to disrupt the CDK2 cyclin A and CDK1/cyclin A/B complexes, which resulted in both G1/S and G2/M cell cycle arrests. These integrated computational and cellular findings suggest that the fungal-derived compounds are promising candidates for novel dual CDK2/CDK1 inhibitors, warranting further experimental validation through biochemical kinase assays.