Advanced Journal of Chemistry, Section A

Abstract This research investigated the neuroprotective potential of secondary metabolites derived from Paraboea leuserensis B.L. Burtt, focusing on their interaction with the PSEN1 gene pathway in neurodegenerative diseases. Thirty-one secondary metabolites were identified through UPLC-QTof-MS analysis. Molecular docking revealed that seven compounds showed significant binding affinity to the 8OQY receptor protein of the PSEN1 gene, which was crucial for gamma-secretase activity and amyloid-beta (Aβ) production. Stearidonic acid (SDA) emerged as the most promising competitive inhibitor, with a binding energy of -11.1 kcal/mol, effectively binding to multiple sites in the PSEN1 pathway proteins and potentially reducing Aβ42 production. KEGG pathway enrichment analysis suggested that these compounds modulated various neurological pathways, indicating a multi-target therapeutic approach. These findings highlighted the potential of Paraboea leuserensis B.L. Burtt compounds as modulators of the PSEN1 pathway for Alzheimer's disease, warranting further experimental validation.

Abstract This study employed an extensive computational approach to identify bioactive compounds from Glycyrrhiza glabra (licorice) with potential inhibitory activity against P-glycoprotein (P-gp), a key efflux transporter associated with multidrug resistance (MDR) in cancer. Twenty phytochemicals, including triterpenoid saponins, flavonoids, and chalcones, were evaluated using molecular docking and in silico ADMET analyses. Docking studies using AutoDock Vina against the human P-gp structure (PDB ID: 7O9W) revealed several compounds exhibiting stronger binding affinities than the standard inhibitor verapamil (–7.8 kcal/mol). Among them, 18β-glycyrrhetinic acid (–9.7 kcal/mol), glabridin (–9.3 kcal/mol), glabranin (–9.1 kcal/mol), and licoflavone A (–8.7 kcal/mol) showed the most stable interactions with key residues PHE343, GLN347, GLU875, and TYR310, crucial for substrate recognition and transport inhibition. ADMET analyses indicated that glabridin, glabranin, and licoflavone A possess high gastrointestinal absorption, non-hepatotoxicity, and favorable oral bioavailability, satisfying Lipinski and Veber’s drug-likeness criteria. Conversely, glycosylated saponins displayed lower permeability, but minimal toxicity, suggesting potential combinatorial benefits. Overall, glabridin, glabranin, and licoflavone A have emerged as promising natural P-gp inhibitors capable of reversing MDR in cancer, meriting further in vitro and in vivo validation.

Abstract The problem of food industry waste, specifically tofu solid waste (TSW), represents an environmental challenge and an opportunity for optimal utilization of untapped resources. Therefore, this study aims to investigate the green synthesis of TSW-based carbon dots (C-dots) using the ultrasonication method to produce products with superior functional characteristics. TSW was first dried, ground, extracted, and mixed with citric acid and urea. The synthesis was conducted for 1 and 2 hours using ultrasonic waves at a frequency of 40 kHz. The C-dots obtained were characterized using various techniques, including yield, photoluminescence, UV–Vis spectroscopy, FTIR, zeta potential, color, and X-ray diffraction (XRD). The results showed that the highest yield of 97% was achieved with a synthesis time of 1 hour. Moreover, the strong bluish fluorescence of C-dots under UV light indicated successful carbonization and doping. The UV–Vis spectrum also exhibited absorbance peaks at 322 nm and 328 nm, suggesting the presence of π–π* and n–π* transitions. The FTIR spectrum showed the presence of hydroxyl groups and aromatic structures, with two main peaks at wavenumbers 1629 cm⁻¹ and 3353 cm⁻¹. Furthermore, positive zeta potential values of 1.67 mV and 1.13 mV indicated good dispersion stability in liquid media, and XRD data showed a high crystallinity index of 78.73% with a crystallite size of more than 68 nm. This study confirmed that TSW could be an effective and sustainable carbon source for C-dot synthesis. The results also contribute to the development of waste-based biomaterial technology .

Abstract The development of effective and eco-friendly water treatment technologies is crucial to addressing the global water scarcity problem. This study focuses on creating and evaluating a new mixed matrix membrane (MMM) made of WO₃/GO/HAp for removing methylene blue (MB) from water. The base membrane used is a polyethersulfone (PES) membrane, and the MMM was made using a phase inversion technique. The addition of tungsten trioxide (WO₃), graphene oxide (GO), and hydroxyapatite (HAp) to the PES matrix aimed to enhance the membrane's overall performance for MB removal. Extensive analysis of the prepared MMMs showed improved hydrophilicity, and porosity compared to the pristine PES membrane. The optimized PES–WO₃/GO/HAp membrane exhibited outstanding filtration efficiency, achieving a water flux of 5.33 kg/m²h and an MB rejection of 89.53%, demonstrating superior efficiency over the pure PES membrane (2.23 kg/m²h flux and 77.93% rejection). These improvements are attributed to the synergistic effects of WO₃, GO, and HAp, which induced a more porous structure and improved dye adsorption through electrostatic interaction. The developed membrane exhibits high-performance characteristics and holds promise for sustainable dye wastewater treatment. However, further research to assess its mechanical properties, long-term stability, and reusability is still needed.

Abstract Silver nanoparticles (AgNPs) have experienced a substantial rise in application for antibacterial purposes and other harmful microorganisms due to their wide-ranging possibilities in emerging technologies. This study aimed to synthesize AgNPs using Myristica fragrans (Mfe) extract as a green synthesis method (AgNP-Mfe) and compare them with AgNPs made conventionally using trisodium citrate (AgNP-Sc) based on their physical and antimicrobial properties. Spectra showed that both AgNP formulations exhibited absorbance bands typical of AgNPs, confirming that both formulations successfully produced AgNPs. Data suggest that the AgNP-Mfe is significantly more stable over 21 days than the AgNP-Sc formula. AgNP-Mfe maintained superior particle dispersion throughout the testing period, whereas AgNP-Sc exhibited significant aggregation in less than four days. Light scattering data indicate that the size distributions of AgNP-Mfe and AgNP-Sc are very similar (approximately 19 nm and 18 nm, respectively). Furthermore, both formulations showed significant antimicrobial activity against E. coli, with minimal differences in efficacy. Molecular dynamics simulations, performed for 250 ns, revealed stable interactions between AgNP and PTP1B (protein tyrosine phosphatase 1B), supported by a negative binding free energy (-ΔG_bind = -51.71 kcal/mol) and specific residue-based interactions. These findings highlight the potential of AgNPs as effective antibacterial agents and underscore the viability of M. fragrans extract as an eco-friendly and sustainable method for nanoparticle synthesis in advancing green nanotechnology.

Abstract Cancer remains a significant global health challenge in the world, specifically breast, lung, and colon cancer. Exploring natural products offers a viable approach to developing anticancer agents with specific target selectivity and low side effects. The previous study showed that xanthones, namely mangostanin (1) and 8-isoprenyl-1,6,7-trihydroxy-5',6'-dimethylpyrano-xanthone (2) from Garcinia rigida Miq. roots, exhibit cytotoxicity against cervical cancer (HeLa) cells. Despite these findings, the study of xanthones from Garcinia rigida Miq. as anticancer agents is limited. Computational approaches for specific testing of these compounds against the target proteins Traf2- and Nck-Interacting Kinase (TNIK), epidermal growth factor receptor (EGFR), and Estrogen Receptor Alpha (ERα) could provide new insights into cancer prevention and treatment. The results of this study show that compounds 1 and 2 exhibit promising activity. The binding affinities of compound 1 against TNIK, EGFR, and ERα are -9.3, -8.4, and -9.0 kcal/mol, respectively. Meanwhile, compound 2 shows a stronger effect (-10.7, -8.9, and -8.9 kcal/mol, respectively). Compound 1 is a promising drug candidate due to no violation of Lipinski’s Rule of five and a high drug score. Meanwhile, although the binding affinity of compound 2 is lower than that of compound 1, it is not recommended for as a drug candidate because the partition coefficient is high (>5) and the drug score is lower.

Abstract Geometries and vibrational frequencies of 2-amino-4-(4-benzyloxyphenyl)-5,10-dioxo-5,10-dihydro-4H-benzo[g]chromene-3-carbonitrile (ABPBCC) in the ground state were determined through quantum based chemically referred computational outcomes. The density functional theory method was employed, along with the 6–31G (d, p) and 6–311G++ (d, p) basis sets. The ABPBCC spectroscopic computations are confirmed by utilizing Gaussian 16W to optimize the structure and bond parameter investigation. The macro-ABPBCC is analyzed for morphological behavior using SEM with 100 micrometer scaling and no flaws. The specific representation of application in electronic field by electronic filters used by macro-scaled ABPBCC is 4.7966 microns for the optoelectronic filtering setup as incoming data; the voltage regulated outcome by using a Zener diode shows 12% increase compared to the normal case for veneered ABPBCC. The M8 thread of tribological source compared with uncoated and coated surfaces and is with veneered ABPBCC, showing 2.25% increased output for wear and tear of sample case by case may be vary based on sample composition and size may vary, adjusted by 0.303 kN. The macro-ABPBCC is analyzed for red LED based sensor work with for 9% sensitivity, 8% sensitivity, and 7% sensitivity for 308 K, 298 K, and 288 K as esteem viz., respectively. The macro-ABPBCC is a negative photoconductivity specimen applied for a projected photo-detecting unit. The micro-ABPBCC is subjected to anti-diabetic use as the μ-ABPBCC with 100 microns scaling has 78.66 μg/mL as IC₅₀ for the alpha-amylase based outcome, and micro form is better suited than macro-scaled ABPBCC for anti-diabetics.

Abstract Malnutrition is a persistent issue in low-and middle-income countries. In Ghana, fish plays a vital role in people's diets. Although residents of the Nadowli-Kaleo district frequently consume native fish species, there is limited information regarding potential heavy metal contamination in these locally smoked fish. In this study, water and smoked Nemdoras elongatus, and Clarias gariepinus fish samples, were collected from five communities within the Nadowli-Kaleo district. These samples were transported to the Ghana Standards Authority laboratory for analysis. The samples were acid-digested with HNO₃ and H₂O₂, and heavy metal levels were measured using AAS. The concentrations of heavy metals in the smoked fish samples were found to be 0.74 mg/kg for mercury (Hg), 0.49 mg/kg for chromium (Cr), 0.09 mg/kg for arsenic (As), and 0.05 mg/kg for lead (Pb). Significant levels of cadmium (Cd) were detected in all water samples analyzed in this study. The water samples from Sankana, Tangasie, and Gabillee were found to be polluted with both Cd and Pb. Cadmium was not detected in either Nemdoras elongatus or Clarias gariepinus in all communities studied. The lowest heavy metal accumulation factor was detected in Cr against Nemdoras elongatus, while the highest accumulation factor was detected in Hg against Clarias gariepinus. Consuming food with elevated levels of heavy metals can lead to various health issues. These findings provide valuable data for effective control of heavy metal pollution in food and water bodies. Further research is recommended to identify the primary sources of these heavy metals in these communities

Abstract Biomass valorization into multifunctional carbon materials provides a sustainable route toward clean energy and green chemical processes. In this study, Megathyrsus maximus (Guinea grass), an abundant lignocellulosic biomass, was transformed into porous carbon through pyrolysis followed by KOH activation. The resulting material exhibited hierarchical porosity, partial graphitization, and abundant oxygen functionalities, as confirmed by XRD, BET, FTIR, and microscopic analyses. A high surface area of 447 m² g⁻¹ facilitated efficient ion transport and charge accumulation, resulting in a remarkable specific capacitance of 918 F g⁻¹ at 10 mV s⁻¹ in 1 M NaOH—superior to many reported biomass-derived carbons. The high capacitance, despite the modest BET area, results from synergistic mesopores, oxygenated groups, partial graphitization, and binder-free electrode design. Furthermore, the carbon derived from Guinea grass yielded an active solid acid catalyst that efficiently promoted the condensation of 2-phenyl-1H-indole with aromatic aldehydes to afford bis(indolyl)methanes in excellent yields (65–81%) under mild, solvent-efficient conditions. This dual-function approach demonstrates the potential of Guinea grass as a low-cost, renewable precursor for both high-performance supercapacitor electrodes and sustainable heterogeneous catalysis, offering a scalable pathway for integrated energy and chemical transformation applications.

Abstract This study aims to develop a chalcone synthesis method using ultrasonic irradiation and evaluate its potential antibacterial activity. The synthesis of chalcone derivatives was carried out through the Claisen–Schmidt condensation reaction between 3,4-dimethoxybenzaldehyde and three acetophenone derivatives (4-methoxy, 4-hydroxy, and 4-methylacetophenone) using ultrasonic irradiation as a reaction acceleration method. The use of ultrasonics has been demonstrated to enhance the effectiveness of synthesis compared to conventional methods, as evidenced by a significantly shorter reaction time, milder reaction conditions (without excessive heating), and reduced solvent usage. Characterization of the product structure using IR spectroscopy, ¹H NMR, and ¹³C NMR revealed the successful synthesis of chalcones with high yields (75–85%), which are consistently better than those achieved by conventional methods. In addition to being energy and time-efficient, the ultrasonic approach also supports green chemistry principles by reducing the need for hazardous solvents. Antibacterial activity testing using the agar diffusion method demonstrated that all synthesized chalcones exhibited significant activity against pathogenic bacteria, including Staphylococcus aureus and Escherichia coli. These results reinforce the potential of chalcones as candidate antibacterial agents and demonstrate that ultrasonic irradiation not only improves synthesis efficiency but also produces compounds with promising bioactivity

Abstract Human papillomavirus (HPV)–induced carcinogenesis is driven in part by the interaction between the viral E6 protein and the E6-associated protein (E6AP), which mediates the degradation of the tumor suppressor p53. This study investigates the potential of Monascus-derived pigments as natural inhibitors of E6AP using integrated in silico approaches. Pigments were evaluated through molecular docking, pharmacokinetic screening, toxicity prediction, and 100-ns molecular dynamics simulations to assess their suitability as anticancer candidates. Docking analyses revealed strong binding affinities for ankaflavin, monascin, monascuspiloin, and monascopyridine derivatives, supported by stable hydrogen bonding and hydrophobic interactions with key E6AP residues. ADMET screening indicated favorable drug-likeness profiles and low predicted toxicity for several pigments. Molecular dynamics simulations confirmed stable ligand–receptor complexes with low RMSD values, consistent RMSF patterns, and favorable MM-GBSA/MM-PBSA binding energies, suggesting robust inhibitory potential. These findings highlight the capacity of Monascus pigments to disrupt E6AP-mediated pathways implicated in HPV-driven malignancy. The results provide a strong rationale for advancing these pigments into experimental studies aimed at restoring p53 function and evaluating their anticancer effects. This study identifies novel natural product candidates with promising relevance for HPV-associated cancer therapeutics.

Abstract Epilepsy affects millions worldwide; yet, approximately one-third of patients remain refractory to current therapies, indicating critical gaps in the understanding of seizure mechanisms. This study explored molecular pathways underlying pentylenetetrazole-induced seizures using an integrated approach of bioinformatics, molecular modeling, and in vivo validation. Network analysis identified twenty potential gene targets linking pentylenetetrazole to seizure pathways, with hydroxysteroid dehydrogenase and glutamate receptor ionotropic kainate emerging as key hub proteins involved in neurosteroid metabolism and excitatory neurotransmission. Computational analysis characterized pentylenetetrazole's molecular properties and demonstrated binding interactions with both identified targets, suggesting coordinated modulation of inhibitory and excitatory systems. In vivo experiments in Wistar rats demonstrated dose-dependent seizure induction and hippocampal injury. These findings establish hydroxysteroid dehydrogenase and glutamate receptor ionotropic kainate as novel therapeutic targets in pentylenetetrazole-induced seizures, providing mechanistic insights that may inform treatment strategies for refractory epilepsy.

Abstract In this study, a five-membered tetrazole ring was formed through the reaction of a prepared Schiff base with sodium azide using the sublimation method in the presence of THF as a solvent. The synthesized compounds were characterized by FT-IR spectroscopy and ¹H-NMR and ¹³C-NMR spectroscopy, in addition to quantitative elemental analysis (C, H, and N). A TLC plate was used to track the course of the reactions. Two other Staphylococcus aureus serotypes and additional Escherichia coli serotypes were used to test the efficacy of these compounds. The results were compared with the antibiotic ampicillin. The diameter of the compounds’ inhibition was measured in mm. Compound S1 showed the highest effectiveness against the two types of bacteria used in the study compared to the other compounds. At a high dose of 0.01 mg/mL, the diameter of inhibition against Staphylococcus aureus was 23 mm, while against Escherichia coli, the diameter was 15 mm at the same concentration. It was also found that the compounds’ ability to inhibit bacterial growth increased with concentration, with higher concentrations producing greater inhibitory effects.