Chemical Methodologies

Abstract Qurs-e-Ziabetus Khas is a classical unani herbal-mineral formulation traditionally prescribed for diabetes; however, its phytochemical composition and anticancer potential remain underexplored. This study aimed to standardize QZKH and elucidate its bioactive profile with a focus on epidermal growth factor receptor (EGFR) kinase–targeted activity. QZKH tablets were evaluated for organoleptic, physicochemical, and microbial parameters, followed by preliminary phytochemical screening, gas chromatography-mass spectrometry (GC–MS) based profiling, molecular docking against EGFR (PDB ID: 7SI1), and in silico ADMET analysis. Quality control studies confirmed acceptable pH (6.3–6.8), moisture, ash, and extractive values and the absence of foreign matter, heavy metals, pesticides, and pathogenic microbes, indicating a safe and standardized formulation. Phytochemical tests revealed carbohydrates, amino acids, fats and oils, cardiac and anthraquinone glycosides, saponins, alkaloids, phenolics, tannins, and flavonoids, supporting a strong antioxidant and metabolic regulatory potential. GC–MS analysis identified aromatic acids (benzeneacetic, hydrocinnamic), fatty acids (dodecanoic, tetradecanoic, oleic), cyclic dipeptides (cyclo (Pro–Ala), 3,6-diisopropylpiperazine-2,5-dione, phenylalanyl-leucine), long-chain amide (erucamide), and ursolic acid derivatives as key constituents. Docking studies showed that urs-12-en-23-oic acid, 3-(acetyloxy)-, methyl ester (–7.2 kcal/mol) and phenylalanyl-leucine (–5.8 kcal/mol) exhibited higher binding affinity to EGFR than the native ligand, stabilized by multiple hydrogen bonds and hydrophobic interactions. ADMET predictions highlighted cyclo (Pro–Ala), 3,6-diisopropylpiperazine-2,5-dione, hydrocinnamic acid, and benzeneacetic acid as drug-like, safe candidates with favorable pharmacokinetic and toxicity profiles. Collectively, these findings substantiate QZKH as a chemically rich, standardized formulation with promising EGFR-targeted anticancer potential, warranting further validation.

Abstract Boehmeria nivea (L.) Gaudich (Ramie) is traditionally used in Indonesia as an anti-inflammatory agent, yet the molecular basis of its terpenoid activity against inflammatory bowel disease (IBD) remains poorly understood. This study aimed to characterize the pharmacokinetic properties and molecular interactions of five terpenoid compounds—Muscone, Navenone A, Jasmone, Sedanolide, and Curcumene—identified from Ramie leaves, against the IBD-related target protein CEACAM6 (PDB ID: 4Y8A) using an integrated in silico approach combining drug-likeness screening, ADMET prediction, and molecular docking. Tofacitinib, a clinically approved JAK inhibitor for IBD, was used separately as a reference (positive control) for comparison, but not classified as a terpenoid compound. All five terpenoids satisfied Lipinski’s and Veber’s criteria, showing favorable oral bioavailability, high gastrointestinal absorption, and low predicted toxicity. Docking simulations demonstrated that Muscone (-6.03 kcal/mol), Sedanolide (-5.64 kcal/mol), and Jasmone (-5.55 kcal/mol) exhibited comparable or slightly stronger binding affinities than Tofacitinib (-6.44 kcal/mol), stabilized by Zn²⁺ coordination and hydrogen bonding with catalytic residues Thr102, Glu100, and Arg39. These findings indicate that terpenoid constituents of Ramie may act as potential natural modulators of CEACAM6-mediated interactions, contributing to host-based anti-inflammatory mechanisms rather than direct enzymatic inhibition. Collectively, the results indicate that terpenoid constituents of Ramie possess multitarget anti-inflammatory potential and could serve as natural leads for IBD therapy. This research supports SDG 3 (Good Health and Well-Being) through the discovery of safer, plant-based therapeutics and SDG 12 (Responsible Consumption and Production) by promoting the sustainable utilization of local Indonesian biodiversity for biomedical innovation.

Abstract Regarding to the importance of bacterial resistance to many antibiotics and due to the adverse nutritional and carcinogenic effects of many synthetic antioxidants, the discovery and development of antibacterial and antioxidant ag ents derived from plants have been of interest in recent years. This study was conducted on two species of Salvia to determine their antibacterial and antioxidant properties. The antibacterial effect of dichloromethane extract of the roots of Salvia larifolia and Salvia atropatana was studied using disk diffusion method. Additionally, three methods DPPH, FRAP, and BCB were used to evaluate the antioxidant power of the extracts. The results of this study showed that the extracts at concentrations of 40 and 80 µg/mL had the highest antibacterial and antioxidant properties, respectively. The effect of the extracts on gram-positive bacteria was greater than on gram-negative bacteria. The antioxidant power of Salvia larifolia was higher than that of Salvia atropatana in the DPPH and FRAP methods, but lower at some concentrations in the BCB method, indicating a difference in the amount of compounds present in these two species. The results of this study suggest that the studied species can be used as effective natural antibacterial and antioxidant agents in various industries.

Abstract This study investigates the modification of polyethersulfone (PES) membranes using the Brij-58 additive to enhance the hydrophilicity and antifouling performance of the resulting thin film for the separation of water pollutants. A combination of vapor-Induced phase separation (VIPS) and non-solvent induced phase separation (NIPS) methods was employed to ensure the retention of Brij-58 within the membrane matrix. SEM analysis revealed uniform pore distribution and symmetrical structure, while FTIR confirmed successful incorporation of Brij-58. The modified membrane (PB-90) exhibited improved hydrophilicity, as indicated by a reduced water contact angle from 75.31° to 55.11°. PB-90 also demonstrated the highest pure water flux (69.86 ± 1.294 L/m²·h), though with a slight decrease in mechanical strength. Performance testing showed that PB-90 had superior antifouling characteristics, with a flux recovery ratio (FRR) of 91.91% and total fouling ratio (Rt) of 52.49%, compared to the unmodified membrane (PM) with an FRR of 75.70% and Rt of 25.58%. When applied to river water filtration, PB-90 significantly reduced contaminants. These results confirm that the incorporation of Brij-58 and the VNIPS technique effectively enhance the hydrophilic and antifouling properties of PES membranes.

Abstract Terbinafine exhibits poor nail permeability, which limits its effectiveness against onychomycosis. To enhance topical delivery, a terbinafine nanosponge-loaded nanogel (TNG3-O) has been developed for sustained antifungal action. Pre-formulation studies validated drug purity and compatibility using FTIR and XRD analyses. A 3² factorial design improved the nanosponge formulation by using Eudragit RS100 and PVA. Nanosponges prepared by emulsion solvent diffusion were added to a Carbopol 940-based nanogel and tested for their physical and chemical properties, antimicrobial activity, and in vivo activity. The TNG3-O had a particle size of 177.2 nm, a zeta potential of –25.7 mV, and a drug loading of 67.5%. It had a pH of 5.71, a viscosity of 35,100 mPa.s, a spreadability of 36.5 g.cm/s, and a drug content of 93.12%, and it was stable. SEM confirmed that the nanosponges were spherical and evenly spread. TNG3-O created inhibition zones of 29 ± 0.00 mm (Candida albicans) and 30 ± 0.00 mm (Trichophyton rubrum), which was better than the marketed formulation. In vivo, TNG3-O significantly diminished fungal invasion and formation of subungual abscesses in infected guinea pigs. TNG3-O offers a stable and effective topical system with superior antifungal efficacy and is a promising approach for the management of onychomycosis.

Abstract In this study, a comprehensive kinetic and mechanistic analysis was carried out for the reaction between diethyl acetylenedicarboxylate (DEAD) and phthalimide in methanolic media using UV–Vis spectroscopy. The effects of temperature, solvent environment, and the structure of dialkyl acetylenedicarboxylates on the reaction behavior were systematically examined. The kinetic data indicated an overall second-order process in which both DEAD derivatives and phthalimide contributed fractional orders close to unity. Further analysis revealed that the second stage of the transformation governs the overall rate of the reaction. Unlike reports employing triphenylphosphine (TPP), where distinct mechanistic pathways were proposed, triphenylarsine (TPA) in this system functions predominantly as an effective nucleophilic catalyst, accelerating the initial interaction and modifying the subsequent mechanistic profile. Thermodynamic parameters (ΔG‡, ΔS‡, ΔH‡, and E_a) were evaluated using temperature-dependent studies, providing deeper insight into the reaction pathway and the associated energy requirements.

Abstract Hemodialysis is a therapy for patients with chronic kidney failure using hollow fiber membranes. The use of hollow fiber membranes has encouraged the search for optimal, effective, and biologically safe formulations. This study aims to create, characterize, review the effectiveness and safety of PES-chitosan-Mg(OH)2 hollow fiber membranes as candidates for hemodialysis membranes. The combination of these three materials is expected to improve the effectiveness and safety of hemodialysis. This membrane was made using a phase inversion method with varying concentrations of chitosan-Mg(OH)2, then tested with FTIR, SEM, contact angle testing, flux, and BSA, urea, and creatinine rejection capabilities. FTIR results showed a shift in the –OH and –NH bands, indicating hydrogen interaction between PES and chitosan, as well as Mg²⁺ coordination with the chitosan amine group. Sample F3 with a 1% chitosan content showed the most optimal results with a porosity of 50.54%, a contact angle of 68.39°, a flux of 54.39 L/m²h, BSA rejection of 96.26%, and urea and creatinine rejection of 57.74% and 48.96%, respectively. APTT, PT, and hemolysis tests confirmed good biocompatibility (<2% hemolysis). Overall, the PES–chitosan–Mg(OH)₂ membrane shows potential as an alternative material for effective and biologically safe hemodialysis applications.

Abstract Ocimum americanum is a traditionally used medicinal plant that remains pharmacologically underexplored in the context of malaria-associated inflammation. In this study, an integrated chemical and computational approach was employed to investigate the potential molecular mechanisms underlying the anti-inflammatory relevance of Ocimum americanum –derived phytochemicals. A curated set of literature-reported secondary metabolites representative of Ocimum americanum  was analyzed using network pharmacology to explore their interactions with malaria-, inflammation-, and oxidative stress–related targets. Network analysis identified a set of core regulatory targets shared across disease contexts, with functional enrichment highlighting pathways associated with cytokine-mediated signaling and redox homeostasis. Pro-inflammatory mediators, particularly interleukin-6 (IL-6) and tumor necrosis factor (TNF), emerged as central hub nodes within the protein–protein interaction network, suggesting their relevance as key molecular convergence points. To further assess mechanistic plausibility, molecular docking and molecular dynamics simulation were performed against selected hub targets. Among the evaluated phytochemicals, ursolic acid demonstrated the most favorable binding affinities toward TNF and IL-6, indicating a strong theoretical potential for modulating cytokine-driven inflammatory signaling. Collectively, these findings provide computational evidence supporting the multi-target anti-inflammatory potential of Ocimum americanum  phytochemicals in malaria-associated hyperinflammation. This study positions ursolic acid as a promising lead compound and establishes a mechanistically informed in silico framework to guide future experimental validation and therapeutic exploration.