Abstract Murraya koenigii (L.) Spreng., commonly known as curry leaf, is widely utilized in traditional medicine and valued for its richness in bioactive compounds, including carbazole alkaloids, flavonoids, tannins, and essential oils. While its antioxidant, anti-inflammatory, and metabolic regulatory activities are well established, its potential role in reproductive biology remains insufficiently studied. This study aimed to investigate the potential of M. koenigii phytochemicals to modulate male fertility by targeting key reproductive proteins and receptors. Network pharmacology and molecular docking analyses were employed to examine interactions with gonadotropin-releasing hormone receptor (GNRHR), follicle-stimulating hormone receptor (FSHR), cAMP-responsive element modulator (CREM), and protamine 2 (PRM2). The constructed interaction network revealed biologically relevant associations, particularly the CREM–PRM2 regulatory axis, which is crucial for spermatogenesis and sperm chromatin remodeling. Docking analyses suggested that selected phytoconstituents possess favorable binding affinities toward gonadotropin-related receptors, supporting their potential to influence the hypothalamic–pituitary–gonadal axis and downstream transcriptional events. These findings provide mechanistic insights into the traditional use of M. koenigii in reproductive health and highlight its promise as a natural source for developing botanical-based therapeutics in male infertility management.

Abstract Breast cancer remains a leading cause of cancer-related mortality worldwide, emphasizing the need for effective and affordable therapeutic agents derived from natural sources. Etlingera hemisphaerica, a member of the Zingiberaceae family, has received limited scientific attention despite its recognized ethnopharmacological relevance. This study aimed to investigate the anticancer potential of E. hemisphaerica through an integrated in vitro cytotoxicity and in silico molecular modeling approach. The cytotoxic activity of the ethanol extract of E. hemisphaerica was evaluated against estrogen receptor-positive (ERα⁺) MCF-7 human breast cancer cells using the MTT assay after 72 h of exposure. The extract exhibited a pronounced dose-dependent reduction in cell viability, yielding an exceptionally low IC₅₀ value of 1.16 ppm, categorizing it as highly cytotoxic according to established screening criteria. Dose–response modeling using a four-parameter log-logistic regression confirmed a classical sigmoidal inhibition pattern, indicative of a specific and saturable biological effect. To elucidate potential molecular mechanisms, major flavonoid constituents were subjected to molecular docking analysis against estrogen receptor alpha (ERα). Several compounds, particularly quercetin, luteolin, isorhamnetin, and kaempferol, exhibited strong binding affinities (ΔG ≤ −8.4 kcal/mol), comparable to known ERα modulators. Drug-likeness and ADMET profiling further revealed that quercetin exhibits favorable pharmacokinetic properties, including high gastrointestinal absorption, non-P-glycoprotein substrate behavior, and full compliance with Lipinski’s rule of five. Collectively, these findings indicate that E. hemisphaerica possesses potent cytotoxic activity against breast cancer cells, potentially mediated through modulation of ERα-related signaling pathways and mitochondrial-dependent mechanisms. This integrative study provides the first mechanistic insight into its anticancer potential and supports its promise as a valuable source of lead compounds for breast cancer drug discovery.

Abstract Pyrazine is widely used in pharmaceuticals, and benzylamine offers advantages due to its reactive amine group, while the chloro-substituent may enhance its metabolic stability. This suggests that the structural modification of pyrazines using chlorinated benzylamine may provide novel molecules with enhanced biological activity; however, such modifications have not been extensively pursued. This study aims to synthesize chlorinated benzylamine-substituted pyrazine derivatives, obtain an effective synthetic method, and determine their potential as EGFR and HER2 inhibitors. Synthesis was carried out using three methods, namely microwave-assisted synthesis (MAS), ultrasound-assisted synthesis (UAS), and conventional methods. Three benzylamine-substituted pyrazine derivatives, namely 3-amino-N-(3-chlorobenzyl)pyrazine-2-carboxamide (1), 3-amino-N-(4-chlorobenzyl)pyrazine-2-carboxamide (2), and 3-amino-N-(2,4-dichlorobenzyl)pyrazine-2-carboxamide (3), have been successfully synthesized. The structures of compounds 1-3 have been determined comprehensively based on FT-IR, ¹H- NMR, ¹³C-NMR, HMBC, HSQC, and HRMS spectra. MAS proved to be superior, performing the synthesis in a much faster time (30 min), with higher yields (78-93%) compared to UAS (61-69%) and conventional methods (58-65%). Compound 1 is predicted to be more favorable as an EGFR inhibitor, while compound 3 is more favorable as an HER2 inhibitor. Predicted pharmacokinetics, toxicity, and drug-likeness of compounds 1-3 provide a good initial safety prediction, but experimental toxicology is necessary to confirm the safety issues. These three compounds are recommended for further in vitro and in vivo studies as EGFR and HER2 inhibitors.

Abstract This study explores the physicochemical behavior of a heat-responsive hydrogel composite produced from carboxymethyl cellulose (CMC) and poly(N-isopropylacrylamide) (pNIPAAm), additionally reinforced with calcium phosphate microfillers. The purpose of the work was to design and evaluate a polymer material capable of rapidly absorbing water while providing controlled ion release. The hydrogel was synthesized through free-radical copolymerization under gentle heating, which supported the formation of a semi-interpenetrating network strengthened by ionic interactions between CMC functional groups and the mineral additives. Swelling tests have shown that the material absorbs a significant amount of water at temperatures below the lower critical solution temperature (LCST), and absorption clearly decreases after temperatures above approximately 30-34 °C, indicating temperature-related structural changes. Thermal analysis (TGA/DSC) showed a multi-stage decomposition pattern typical of cellulose-synthetic polymer systems, with the main decomposition occurring at temperatures between 250 and 450 °C. The porous polymer and mineral structure, which are well interconnected through microscopic studies, were determined by these studies. By adding calcium and phosphate to the composition, the mechanical integrity of the polymer was strengthened, increasing its ability to retain moisture and enhancing its applicability.

Abstract This study investigated the pyrolysis of mixed cocoa pod husk (CPH) and corn cob (CC) biomass and the chemical characteristics of the resulting liquid smoke. Three biomass mixtures from different geographic origins were evaluated. The biomass mixtures investigated were: (i) cocoa pod husk from Luwu combined with corn cob from Jeneponto (Mixture A); (ii) cocoa pod husk from Wajo combined with corn cob from Gowa (Mixture B); and (iii) cocoa pod husk from Sidrap combined with corn cob from Takalar (Mixture C). Pyrolysis at 228 °C produced the highest liquid yields for Mixture A (39.93%), Mixture B (40.07%), and Mixture C (39.94%). GC–MS analysis revealed that the liquid smoke consisted mainly of organic acids, phenolic compounds, and carbonyl compounds, along with smaller amounts of furans, alcohols, pyridines, and nitrogen-containing compounds. Distinct variations in chemical composition were observed among the liquid smoke samples derived from the different biomass mixtures. These results demonstrate that mixed CPH and CC biomass can be effectively converted via pyrolysis into chemically rich liquid smoke, indicating strong potential for biomass waste valorization.

Abstract Moringa oleifera leaves are a rich source of phenolic and flavonoid antioxidants; yet, optimisation of conventional water-based extraction is rarely modeled comprehensively. This study integrates one-factor-at-a-time (OFAT) screening with response surface methodology–central composite design (RSM-CCD) to determine optimal conditions for maximizing antioxidant yield, quantified using the DPPH assay (mg AAE/g FW). The quadratic model was highly significant (F = 41.88; p < 0.0001) with strong predictive accuracy (R² = 0.9742; adj-R² = 0.9509). The sample-to-solvent ratio was the most influential variable (F = 287.85; p < 0.0001), followed by temperature (F = 58.76; p < 0.0001), whereas extraction time showed no significant effect. Significant quadratic terms (A², B²) and the AC interaction revealed curvature-driven extraction behavior. Optimal conditions 80 °C, 10 min, and 1:25 g/mL, yielded 9.49 mg AAE/g FW. This integrated OFAT–RSM approach provides novel mechanistic insight and a validated, scalable framework for efficient antioxidant extraction.

Abstract The development of high-efficiency piezoelectric nanogenerators (PENGs) requires nanostructured materials with controlled crystallinity, optimized morphology, and enhanced lattice stability. However, systematic investigations on Al–Co co-doped electrospun ZnO nanofibers for piezoelectric energy harvesting remain limited. This study aims to examine the effects of aluminum (Al) and cobalt (Co) co-doping on the structural, morphological, and chemical characteristics of electrospun ZnO nanofibers. ZnO nanofiber membranes were fabricated via electrospinning using PVA, ZnAc, AlCl₃, and CoAc precursors, followed by calcination at 500 °C. XRD results showed that Al-ZnO (100:0) exhibited the largest crystallite size (93.09 nm) and highest crystallinity, while the Al–Co (75:25) composition produced the smallest crystallites (59.52 nm) due to Co-induced lattice strain. FTIR spectra further confirmed dopant–lattice interactions through characteristic metal–oxygen vibrations. SEM analysis revealed uniform bead-free fibers with diameters ranging from 77 to 219 nm, with smoother surfaces observed in co-doped samples. EDX confirmed the successful incorporation and homogeneous distribution of Al and Co within the ZnO matrix. The results demonstrate that Al–Co co-doping effectively tunes crystallite size, crystallinity, and fibre morphology, offering a promising strategy for optimizing electrospun ZnO nanofibers toward enhanced piezoelectric energy harvesting applications.

Abstract Butea monosperma is a traditional medicinal plant with antidiabetic and anti-inflammatory properties. This study aimed to investigate its α-amylase inhibitory potential through physicochemical evaluation, GC–MS profiling, molecular docking, and ADMET analysis. The hydroalcoholic extract yielded 10.5 % recovery. Physicochemical assessments confirmed acceptable ash values, low moisture content, and absence of heavy metals, pesticides, and pathogenic organisms. Phytochemical screening revealed abundant phenolics and flavonoids along with moderate levels of tannins, saponins, and cardiac glycosides, indicating the presence of bioactive secondary metabolites. GC–MS analysis identified 55 compounds, predominantly cyclic dipeptides, phenolic acids, phenolic alcohols, aromatic acids, fatty acids, and minor sterols. The major constituents include L-prolyl-L-valine, 3,6-diisopropylpiperazin-2,5-dione, hydrocinnamic acid, tyrosol, and benzeneacetic acid, as compounds associated with antioxidant, antimicrobial, anti-inflammatory, and cardioprotective activities. Molecular docking against α-amylase (PDB ID: 6Z8L) demonstrated that several phytochemicals exhibited binding affinities comparable to or stronger than that of the native ligand (–4.2 kcal/mol). Cholesta-4,6-dien-3-ol (–6.4 kcal/mol), indole-3-methyl (–4.9 kcal/mol), and di-isononyl phthalate (–4.8 kcal/mol) formed stable interactions with key catalytic residues ASP206, TRP203, and LYS140. ADMET analysis highlighted the favorable druglikeness of small phenolic molecules, such as hydrocinnamic acid, apocynin, t-butylhydroquinone, tyrosol, and L-prolyl-L-valine, which showed improved safety and pharmacokinetic profiles relative to the native ligand. Collectively, these findings affirm Butea monosperma is a rich source of potential α-amylase inhibitors and support further in vitro, in vivo, and formulation-based investigations for antidiabetic therapeutic development.

Abstract This study examines the interactions between diesel molecules and polyethersulfone (PES) membranes, focusing on the mechanical properties, adsorption behavior, and thermodynamic characteristics of different crystal surfaces. The results demonstrate that the (001) surface exhibits stronger binding energy and a higher electron density near the Fermi level compared to the (100) surface, indicating greater surface reactivity. Cohesive energy density analysis reveals that the electrostatic-to-van der Waals energy ratio for the (001) surface (9:1) is substantially higher than that of the (100) surface (approximately 7:4), reflecting enhanced electron exchange interactions. In addition, shear energy analysis indicates lower shear resistance on the (001) surface, suggesting increased surface instability in the presence of diesel molecules. Notably, diesel molecules aligned parallel to the PES aromatic rings exhibit significantly stronger adsorption, leading to improved pollutant capture and enhanced oil–water separation performance. However, excessively strong interactions may limit further pollutant adsorption and increase the risk of membrane clogging, highlighting the importance of balancing adsorption strength and membrane stability in PES membrane design.

Abstract The present study shows the synthesis of porous materials MOF-5 via a solvothermal method for wastewater treatment, particularly in the processes of capturing and removing Trypan Blue (TB) dye from water. The structural and morphological properties of the synthesized MOF-5 were characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and thermogravimetric analysis (TGA). At optimized conditions (pH = 3, T = 25 °C), MOF-5 demonstrated a maximum TB removal efficiency of 77%. Adsorption isotherm studies indicated that the process was best described by the Langmuir model, suggesting monolayer adsorption with a calculated maximum adsorption capacity (Q_max) of 25 mg/g. Kinetic studies showed that the adsorption followed a pseudo-second-order model. Furthermore, thermodynamic parameters confirmed that the adsorption process was spontaneous and endothermic. These findings demonstrate that MOF-5 is a promising adsorbent for dye removal from wastewater, with potential for scaling up from laboratory to industrial applications.

Abstract In this study, Andrographis paniculata (Burm. F.) Nees extract was obtained using the supercritical carbon dioxide (CO₂) extraction method, a green and sustainable alternative to conventional solvent-based techniques. Chitosan (CTS) films, both with and without the A. paniculata extract (APE), were prepared using the solution-casting method. The effects of varying APE levels (1, 2, and 3 mL) incorporated into the CTS solution on the films' physical properties, such as color, light transmittance, moisture content, water solubility, and water vapor permeability, were systematically studied. The mechanical properties, including moisture content, swelling degree, and solubility, were also evaluated. Characterization of the synthesized films was conducted using advanced analytical techniques, including Fourier-transform infrared spectroscopy (FTIR), UV-visible absorption spectroscopy, scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). Additionally, the biological properties of the films were assessed, focusing on their antibacterial activity against Gram-positive Staphylococcus aureus and Gram-negative Pseudomonas aeruginosa, as well as their anti-inflammatory activity. Results revealed that CTS-2APE and CTS-3APE films exhibited significantly enhanced antibacterial activity compared to CTS alone, as evidenced by larger inhibition zones. Furthermore, the films containing APE demonstrated superior anti-inflammatory activity against egg albumin denaturation across various concentrations. These findings indicate that the incorporation of APE into CTS films enhances both their antibacterial and anti-inflammatory properties, making them promising candidates for biological activities.

Abstract Dengue virus serotype 4 (DENV-4) remains a significant global health burden, and no specific antiviral therapy has been approved to date. The exploration of plant-derived compounds as potential antiviral agents targeting the NS2B/NS3 protease complex represents a promising but largely underexplored therapeutic strategy. This study aimed to evaluate the antiviral activity of Baper Tea polyherbal against DENV-4 by targeting the NS2B/NS3 protease via in silico and in vitro approaches. The cytotoxicity and antiviral activity were evaluated via MTT and Viral ToxGlo assays in DENV-4-infected Vero cells to determine the CC₅₀, EC₅₀, and selectivity index (SI). Ten bioactive compounds from the Baper Tea polyherbal infusion were subjected to molecular docking against the NS2B/NS3 protease (PDB: 5YVU) via AutoDock Vina 1.2.0, and the binding interactions were analyzed via Discovery Studio. Baper Tea polyherbal infusion exhibited potent antiviral activity against DENV-4, with an EC₅₀ of 77.57 μg/mL, a CC₅₀ of 7,345 μg/mL, and a favorable selectivity index of 94.69. Molecular docking studies revealed tetraacetyl-D-xylonic acid as the most promising compound, demonstrating a binding affinity (ΔG = -6.75 kcal/mol; Ki 11.29 μM) approximately 457-fold stronger than that of the native ligand through six hydrogen bonds with catalytic residues (LYS B:201, ASN B:416, ALA B:197, GLY B:198, GLY B:196, and ARG B:463). The secondary candidates included dihydroxanthin (ΔG -6.38 kcal/mol; Ki 21.23 μM) and 2,7-diphenyl-1,6- (ΔG -6.31 kcal/mol; Ki 23.74 μM). This study provides preliminary computational and in vitro evidence of the potential of Baper Tea polyherbal infusion constituents to inhibit NS2B/NS3 protease.

Abstract Rhizophora stylosa, a mangrove plant, holds ethnopharmacological promise, but its comprehensive antidiabetic mechanism remains underexplored. This study employed an integrated experimental approach to comprehensively assess the antidiabetic potential of Rhizophora stylosa leaf extract (RSLE), investigating its effects on key enzymes, intestinal glucose handling, and systemic glucose metabolism. Twenty-eight healthy male rats (n=4 per group) were allocated into seven groups: normal control (CN, vehicle), positive control (PC, acarbose 4.5 mg/kg BW), and five treatment groups (T1-T5) receiving RSLE at 5, 10, 50, 100, and 200 mg/kg BW, respectively. Assessments included in vitro α-amylase and α-glucosidase inhibition assays, an ex vivo everted intestinal sac model for glucose absorption, in vivo oral and intraperitoneal glucose tolerance tests (OGTT/IPGTT), plasma insulin measurement via enzyme-linked immunosorbent assay (ELISA), and histochemical analysis of hepatic and muscle glycogen using PAS staining. RSLE demonstrated in vitro inhibition of α-glucosidase (IC₅₀ = 190.08 µg/mL) and α-amylase (IC₅₀ = 76.65 µg/mL). Ex vivo, RSLE (200 mg/kg) potently inhibited intestinal glucose absorption. In vivo, RSLE at 50 mg/kg effectively moderated postprandial glucose levels in an OGTT, while the 200 mg/kg dose significantly enhanced glucose clearance in an IPGTT. Insulin profiling revealed RSLE modulated secretion, eliciting an acute increase followed by a rapid decline correlating with glucose normalization. Furthermore, RSLE treatment significantly reduced hepatic glycogen storage but did not significantly affect muscle glycogen levels. RSLE exerts antidiabetic effects via an in vitro and in vivo approach, reducing intestinal glucose uptake, enhancing peripheral glucose disposal, and modulating insulin secretion. These findings substantiate its traditional use and highlight its potential as a source of antidiabetic agents.

Abstract Xanthones are the most dominant phenolic compounds found in the genus Garcinia. Structurally, xanthones possess antioxidant potential, scavenging harmful free radicals. Xanthones also show cytotoxic potential against various cancer cells. To reveal the cytotoxic and antioxidant potential of xanthone derivatives from Garcinia nigrolineata Planch. ex. T. Anderson leaves against DPPH radicals is the aim of this study. Phytochemical investigations on G. nigrolineata yielded two xanthone derivatives, namely 5-O-methylmacluraxanthone and macluraxanthone. The structures of the xanthone were determined using 1D and 2D NMR spectroscopy and high-resolution MS data. Variations in oxygenation patterns, particularly the presence of a hydroxyl group, have been demonstrated to have a considerable impact on radical scavenging and cytotoxic activity. Macluraxanthone showed antioxidant potential against DPPH radicals with an IC₅₀ value of 6.32 µg/mL, while 5-O-methylmacluraxanthone was inactive. Macluraxanthone also showed moderate activity against breast cancer (4T1 cells) with an IC₅₀ value of 32.58 µM. These findings highlight that minor structural modifications can critically alter their biological performance.

Abstract Urban air pollution, particularly from vehicular emissions, contributes significantly to public health risks. Traditional market vendors in Kendari City are exposed daily to pollutants such as carbon monoxide (CO) and nitrogen dioxide (NO₂), especially in markets located near high-traffic areas. This study aimed to assess the respiratory and cardiovascular health risks associated with CO and NO₂ exposure among traders at Anduonohu and Baruga Markets using the Environmental Health Risk Assessment (EHRA) approach. An observational study design was used. A total of 322 respondents were selected using cluster random sampling. CO and NO₂ concentrations were measured at ten sampling sites, and wind patterns, direction, and speed at these sites were also recorded. Individual exposure data were collected through interviews and questionnaires. Risk characterization was expressed as Risk Quotient (RQ), with RQ > 1 indicating a potential health risk. Although CO and NO₂ concentrations were below national air quality standards, 67 traders had RQ > 1 for CO in real-time exposure, indicating potential health risks. CO exposure risk increased significantly with longer exposure durations. NO₂ exposures remained within safe limits (RQ < 1), although values approached the threshold in some cases. Wind direction, traffic density, and lack of vegetation contributed to spatial variations in pollutant distribution. CO poses a health risk to vendors, particularly with prolonged exposure. Risk management strategies, such as reducing exposure duration and frequency, along with behavior-based interventions, are needed to protect at-risk populations in markets with high exposure to the pollutant.

Abstract Maleic anhydride (MAN) copolymers with methyl methacrylate, ethyl methacrylate, methyl acrylate, ethyl acrylate, and butyl acrylate monomers at 1:3 mole ratios were synthesized by free radical polymerization in the presence of azobis(isobutyronitrile) as initiator and dry ethyl acetate as solvent. Copolymer compositions were obtained using related proton nuclear magnetic resonance (1HNMR) spectra, and the polydispersity of the copolymers was determined by gel permeation chromatography. Then, a solution of 2-amino ethyl benzoate salt as a nucleophilic reagent reacted through the ring opening of anhydride groups in copolymers resulting to modified copolymers Iab to Vab. All the prepared polymers were characterized by Fourier transform infrared and1H NMR spectroscopic techniques. The glass transition temperature (Tg) of all copolymers before and after modification was determined by dynamic mechanical thermal analysis (DMTA). It was shown that chemical modification of MAN copolymers with 2-amino ethyl benzoate substituents as side chains decreased the free volume of the polymers, and therefore, the rigidity and Tg are increased.

Abstract Some thermophysical parameters of CBD and THC such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and chemical reactivity like HOMO (Occupied Molecular Orbital Highest) and LUMO (Lowest Unoccupied Molecular Orbital, HUMO-LUMO gap, ionization potential and electron affinity were calculated via semi-empirical and molecular mechanic method. For the characterization, the IR vibration spectroscopy, NMR in case of coupling and shielding constant were calculated. The Quantitative Structure Activity Relation (QSAR) properties of molecules like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass were determined using the HyperChem 8.0.10 program. Using the thermophysical and QSAR data, the IC50 and pHIC50 (–logIC50) was developed which is referred as biological activity parameter.

Abstract In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement.  In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.

Abstract Microwave is a convenient source of heating for organic synthesis. The heating is instantaneous and very specific. Nowadays Microwave assisted organic synthesis may consider all the previously heated reaction by this technique. The benefits of this organic synthesis by microwave increasingly making this technique more established worldwide. The various organic molecules may be quickly, efficiently, cleanly as well as economically synthesized by this technique. This article is mainly focusing on the importance of organic synthesis by microwave heating.

Abstract As the morpholine and morphine have been used all over the world as pain killer drugs even used in cancer treatment, so the morpholine is more demanding chemical molecule. In our work, the morpholine has included the addition of inorganic anions like nitrate and nitrite for forming morpholinium based Ionic Liquid. Their chemical properties, biochemical properties, and physio-chemical properties are evaluated using computational chemistry through the Density Functional Theory (DFT). The biological properties have been shown that biological activity in the designed ionic liquid for uses in new drug discovery. From QSAR study, the value of the LogP is 0.713 and 1.7 which indicates hydrophobic nature and PIC50 is -2.14 and -3.96 respectively. The nitrate and nitrite comparison have been highlighted through this work. From QSAR and PIC50, it is seen that due to the nitrate addition with morpholine is more biological activity than nitrite. On the other hand, the toxicity of nitrate is less than nitrite.