Ptolemy Journal of Chemistry (PJC)

Schistosomiasis remains a major public health challenge in tropical countries, particularly in sub-Saharan Africa, where Bulinus globosus serves as the principal intermediate host of Schistosoma haematobium. The continued reliance on synthetic molluscicides has raised concerns regarding environmental safety, cost, and the potential development of resistance, highlighting the need for effective plant-based alternatives. This study evaluated the phytochemical composition and antischistosomal potential of Momordica charantia and Anthocleista djalonensis leaf extracts against Bulinus globosus. Fresh plant materials from both species were extracted with ethanol and subsequently subjected to qualitative phytochemical screening using established laboratory procedures. Adult Bulinus globosus snails were exposed to extract concentrations of 25, 50, 75, and 100 mg/L for 24, 48, and 72 hours, and mortality was recorded. Data were analysed using one-way analysis of variance, while lethal concentration values were estimated using probit analysis. Phytochemical screening reported alkaloids, flavonoids, saponins, and terpenoids in both plant extracts, together with tannins in the Anthocleista djalonensis sample. The reported qualitative observations also indicated differences between the plant species, although individual constituent concentrations and the presence of glycosides were not established by the qualitative results table. Both extracts exhibited concentration- and exposure time-dependent molluscicidal activity. At 100 mg/L after 72 hours, M. charantia produced 96.7% snail mortality, whereas A. djalonensis recorded 86.7%. The estimated 72-hour LC₅₀ values were 41.83 mg/L for M. charantia and 58.27 mg/L for A. djalonensis. Momordica charantia demonstrated stronger molluscicidal activity than Anthocleista djalonensis, although both plants exhibited considerable toxicity against Bulinus globosus. These preliminary observations suggest that phytochemical mixtures obtained from both plants could provide candidate botanical molluscicides for integrated schistosomiasis control, provided that efficacy, selectivity, and environmental safety are established through additional tests.

This study investigates the structural, electronic, and biological characteristics of an imidazole terpolymer derivative (DBF) as a potential antimicrobial and anticancer agent, integrating experimental investigations with computational analyses. Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVDZ level indicated closely comparable optimized geometries across the investigated solvent environments, including dimethyl sulfoxide (DMSO), water, methanol, and ethanol. Fourier-transform infrared (FT-IR) spectroscopy was evaluated alongside calculated vibrational assignments, revealing both agreements and differences between experimental and theoretical frequencies. Frontier molecular orbital calculations indicated only slight solvent-dependent variation in the HOMO–LUMO energy gap, increasing in the following order: DBF_methanol (4.3930 eV) < DBF_water (4.3949 eV) < DBF_DMSO (4.3952 eV) < DBF_ethanol (4.3957 eV). Antimicrobial disc-diffusion assays showed increasing inhibition zones, ranging from 12 to 22 mm across the tested bacterial and fungal organisms and experimental treatment levels. Molecular docking predicted interactions between DBF and selected microbial proteins, as well as a human estrogen receptor associated with hormone-responsive breast cancer. The calculated docking score for DBF with fungal protein 1ACZ was more negative than that for fluconazole, whereas fluconazole showed a marginally more negative score against 1ZAP. The DBF ligand also exhibited predicted binding interactions with the bacterial targets and the estrogen-receptor structure 7MSA when compared with gentamicin and doxorubicin, respectively. Together, these results support continued investigation of DBF, while biological target engagement, inhibitory efficacy, anticancer selectivity, and the reliability of the predicted docking poses require further experimental confirmation.

The increasing burden of diabetes mellitus, accompanied by impaired insulin action and dysregulated glucose metabolism, presents a substantial global health challenge. This study investigates the electronic characteristics, predicted molecular interactions, and potential pharmacokinetic properties of ¹H-cyclopenta[c]furan-3(3aH)-one, 6,6a-dihydro-1-(1,3-dioxolan-2-yl)-, (3aR,1-trans,6a-cis) (CDD) and tetraacetyl-D-xylonic nitrile (TAN) as candidates for further investigation in diabetes-related research. Density functional theory calculations at the ωB97XD/6-311++G(2d,2p) level yielded optimised molecular geometries with selected bond lengths ranging from 1.093 to 1.539 Å. Frontier molecular orbital analysis indicated HOMO–LUMO energy gaps of 4.45 eV for CDD and 6.02 eV for TAN. Non-covalent interaction analysis indicated van der Waals interaction regions, particularly for TAN. Molecular docking against four selected protein structures (PDB IDs: 5EE7, 6JXR, 7SYD and 8HB0) yielded predicted binding affinities of −7.5 kcal/mol for 5EE7–CDD and −4.4 kcal/mol for 6JXR–TAN, representing the most and least favourable ligand–target scores reported in this comparison. The reference compound dasatinib exhibited more negative predicted binding energies, ranging from −7.1 to −9.6 kcal/mol. The docking poses contained reported hydrogen-bond and additional non-covalent contacts; these findings describe computationally predicted interactions rather than experimentally confirmed inhibition. ADMET predictions indicated that both compounds fulfilled Lipinski’s rule of five and the Ghose filter, although individual absorption, metabolic, and toxicity parameters differed. Taken together, the electronic-structure and docking results support further investigation of CDD and TAN, subject to validation of the docking protocol, target relevance, and experimentally determined biological activity.

The present study reports the design, synthesis, structural characterization, and in silico evaluation of heterocyclic Schiff bases investigated for their potential relevance to antituberculosis drug discovery. The docking calculations were reported against the structure identified as PDB 6PUV; however, this accession corresponds to a human lectin rather than a Mycobacterium tuberculosis protein, so the receptor identity requires verification before biological conclusions can be drawn. Three novel Schiff base derivatives were synthesized through the condensation of 2-phenylindole-3-carboxaldehyde with L-glutamine, L-histidine, and valine. The proposed structures of the synthesized compounds were investigated through Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopic analyses, together with the mass-spectrometric results described in the manuscript. Molecular docking studies were performed to estimate the binding affinities of the compounds toward the reported receptor structure, using the antituberculosis drug isoniazid as a comparator. All three Schiff bases yielded more negative predicted docking scores, ranging from −7.6 to −8.9 kcal/mol, than the −5.9 kcal/mol score reported for isoniazid; statistical significance was not established. The relative docking scores were interpreted in terms of the predicted hydrogen-bonding and hydrophobic contacts within the modeled binding region, without assuming experimentally confirmed stability or inhibition. Among the derivatives, 2-((2-phenyl-1H-indol-3-yl)methyleneamino)-3-methylbutanoic acid exhibited the most negative predicted docking score, making it a candidate for further investigation once the receptor identity and docking protocol have been verified. Overall, the synthetic and spectroscopic findings motivate further experimental and pharmacological investigations, but the docking calculations in their current form do not establish antituberculosis activity or inhibition of an M. tuberculosis protein.

The present study addresses the extraction of nanosilica (NPs) from sugarcane bagasse ash through a two-step process involving alkali extraction and acid precipitation. The following parameters affecting silica yield and purity were evaluated: ash:NaOH ratio, fusion temperature and time, reflux time, acid used in precipitation (type and concentration) and gelation pH. The synthesized NPs samples were characterized by conventional physical and chemical analysis techniques. The statistical analysis showed that ash:NaOH ratio was the factor with the greatest influence on the silica synthesis yield. The optimum conditions was obtained by 1:2 ash:NaOH ratio (w:w), fusion temperature of 300^∘C for 30 min, 1-h reflux, precipitation using 8 mol L⁻¹ sulfuric acid, gelation pH 4, resulting in 88% silica recovery and 96% purity. Silica prepared under optimized conditions was examined for removal of dyes from aqueous solution. The material showed efficient methylene blue and crystal violet adsorption with Langmuir adsorption capacity of 108.4 mg⋅g⁻¹ and 102.0 mg⋅g⁻¹, respectively. These results confirm that silica derived from sugarcane bagasse ash represents an effective and low-cost adsorbent for removing dyes from wastewater contributing to circular economy strategies and promoting sustainable waste management.

The prebiotic formation and persistence of carbohydrates remain central challenges in origin-of-life chemistry owing to their instability and structural diversity in aqueous environments. Among potential stabilizing agents, boron species—primarily boric acid and borate—exhibit a unique capacity to form reversible, stereoselective complexes with cis-diol-containing molecules, including sugars and low-molecular-weight polyols. Here we examine the coordination chemistry of boron–diol interactions and explore their implications for prebiotic chemical evolution. By preferentially stabilizing specific sugar configurations, particularly furanose forms, boron may bias the composition of prebiotic mixtures, acting as a primitive chemical “editor.” These dynamic interactions—encompassing mono- and diester formation, as well as higher-order assemblies—are modulated by environmental factors such as pH and evaporative concentration. We propose that boron-mediated complexation constitutes a form of thermodynamic selection that enriches biologically relevant carbohydrates, including ribose, while disfavoring less stable isomers.

We present a unified, set–theoretic framework that extends molecular graphs to hypergraphs and superhypergraphs via iterated power sets. We define Molecular Graphs, Molecular HyperGraphs, and Molecular SuperHyperGraphs, and develop four complements over them: Weighted, Rough, Neural, and Multipolar frameworks. We prove concise inclusion results—most notably, that the Weighted Molecular SuperHyperGraph strictly contains both Weighted Molecular HyperGraphs and (unweighted) Molecular SuperHyperGraphs—while preserving alternating–path distances under canonical embeddings. Compact examples (e.g., methane, ethanol, acetic acid) illustrate how atoms, bonds, functional groups, and higher–order motifs appear as vertices, hyperedges, and superedges under rank constraints. We also provide implementation–agnostic message–passing rules for variable–arity interactions, enabling property prediction and hierarchical analysis in chemistry and chemical biology. This paper is devoted to theoretical analysis, and it is hoped that quantitative studies by domain experts will be developed in future work.

For the first time, the chemical composition of essential oils obtained from the leaves and flowers of Mediterranean rosemary (Salvia rosmarinus) collected in forested areas surrounding Jerusalem has been investigated. Gas chromatographic analysis revealed that the essential oils are dominated by structurally unusual terpenoids containing a cyclobutane ring. A comprehensive survey of the literature further demonstrates that S. rosmarinus is a prolific natural source of cyclobutane-containing terpenes, with approximately 40 such compounds reported to date. These rare terpenoid frameworks are of particular interest due to their uncommon ring strain and distinct biosynthetic origin. In addition, available data on the biological activities of the major cyclobutane-containing terpenes are summarized, highlighting their antimicrobial, anti-inflammatory, antioxidant, and cytotoxic properties. Collectively, these findings underscore rosemary as a unique producer of cyclobutane terpenoids and emphasize the pharmacological potential of this rare class of natural products.

The concept of a classical structure provides a broad mathematical framework, whereas a Hyperstructure arises via the powerset construction, and an n-Superhyperstructure is obtained by iterating this construction n times. Intuitively, the n-th powerset corresponds to n successive applications of the powerset operator. Below, we recall the fundamental definitions and illustrate them with elementary examples. In the chemical sciences, various hyperstructural frameworks—such as Chemical Hyperstructures—have also been studied. In this paper, we introduce the notion of a Chemical Superhyperstructure and examine its foundational properties. We further extend the idea of a Weak Chemical Hyperstructure by defining the Weak Chemical Superhyperstructure via the Weak Superhyperstructure (SHv-Structure) framework, and provide an overview of its behavior. These constructions offer a concise and flexible means to represent hierarchical relationships in chemical systems.

The present study investigates the phytochemical composition and biopesticidal efficacy of bark extracts from four medicinal plants—Terminalia arjuna, Neltuma juliflora, Saraca asoca, and Cinnamomum verum—against the stored-grain pest Tribolium castaneum (Herbst). Bark samples were taxonomically authenticated, extracted using standardized protocols, and subjected to qualitative phytochemical screening, revealing abundant alkaloids, flavonoids, terpenoids, phenolics, and other secondary metabolites. GC–MS profiling, supported by retention time, fragmentation patterns, and library match scores, identified several bioactive constituents, with T. arjuna and N. juliflora displaying the highest diversity and peak abundance. Repellency and toxicity bioassays, conducted with three independent replicates, demonstrated a significant concentration- and time-dependent response. One-way ANOVA followed by LSD post-hoc analysis confirmed statistically significant differences among treatments, while probit analysis provided LC₅₀ values with 95% confidence intervals, establishing T. arjuna as the most potent extract. In-silico molecular docking further highlighted compounds such as ellagic acid, catechin, quercetin, and luteolin as strong binders to key insect enzymatic targets, showing interaction energies comparable to or exceeding those of the synthetic insecticide malathion. Collectively, the integrated chemical, biological, and computational evidence underscores the promise of T. arjuna and N. juliflora bark extracts as effective, biodegradable, and environmentally safe biopesticide candidates. The findings support further purification, SAR-guided optimization, and field-scale validation of the active compounds for sustainable pest-management applications.