Journal of the Serbian Chemical Society

Molecular dynamics-based methodological approach to clarify perfluorooctanoic acid binding on human serum albumin

Aleksandra Đurđević Đelmaš — 2026-02-08

Perfluorooctanoic acid (PFOA) is a persistent environmental contaminant that binds strongly to human serum albumin (HSA), influencing its distribution and toxicokinetics. While crystallographic studies in the presence of myristic acid have identified a limited number of high-affinity binding sites, additional sites may remain undetected due to competitive binding. Here, we combined molecular docking with extensive molecular dynamics (MD) simulations to comprehensively characterize PFOA–HSA interactions. A tiled docking approach revealed twelve non-overlapping binding poses, including six not previously reported. Ligand–residue interaction mapping, RMSD analysis and MM/PBSA free energy calculations identified four sites, FA3, FA1, FA4 and FA6, as the most stable PFOA binding positions in the absence of competing ligands. Among all examined sites, FA3 displayed the most favorable calculated binding energy. Furthermore, ligands at both FA1 and FA3 sites exhibited over 23 and 85 kJ/mol more favorable binding energy, respectively as calculated by MM/PBSA, than the ligand at well-characterized FA4 site under other ligand-free conditions. Persistent salt bridges, hydrogen bonds, and halogen contacts were identified as key stabilizing interactions. Free-energy landscapes further confirmed the stability of PFOA binding at these sites. These findings provide a more complete understanding of the PFOA binding landscape on HSA, offering insights that may inform the design of biomimetic capture agents and strategies for environmental remediation.

A simple and feasible determination of the selective estrogen receptor modulator raloxifene in pharmaceutical formulation using pretreated boron-doped diamond electrode

Ertuğrul Keskin — 2026-02-16

This article reports on the development of an electroanalytical method for the quantitative determination of the selective estrogen receptor modulator raloxifene (RLX) using voltammetry at a pretreated boron-doped diamond (BDD) electrode. RLX exhibited irreversible cyclic voltammetric (CV) behavior in 0.04 mol L^-1 Britton–Robinson (BR) supporting electrolyte at pH 2, generating two anodic oxidation peaks at approximately 0.79 V (P_A1) and 1.46 V (P_A2). Scan rate analysis revealed that both adsorption and diffusion mechanisms govern RLX transport to the electrode surface. Consequently, incorporating a preconcentration (deposition) step was hypothesized to enhance analytical sensitivity. Optimal deposition parameters, along with supporting electrolyte pH and square-wave voltammetry (SWV) modulation settings, were systematically optimized. Quantitative analysis was based on the first anodic peak (P_A1) in 0.04 mol L^-1 BR buffer at pH 2, exhibiting a linear dynamic range from 0.025 to 5.0 μg mL^-1 (from 4.9´10-8 to 9.9´10-6 mol L^-1) and a detection limit of 0.0073 μg mL^-1 (1.4´10⁻⁸ mol L^-1). The method’s applicability was validated by successfully quantifying RLX in pharmaceutical formulations.

A comparative study of ketoprofen-loaded microparticles prepared using emulsion-congealing and solvent evaporation techniques

Hadjer Sebaihi — 2026-02-12

Ketoprofen (Ket) is a commonly used non-steroidal anti-inflammatory drug (NSAID) with analgesic and anti-inflammatory properties. However, its poor aqueous solubility and short biological half-life limit its therapeutic efficacy and patient compliance. Controlled-release microparticles offer a strategy to prolong drug release and improve bioavailability. In this study, we prepared ketoprofen-loaded microparticles using two microencapsulation techniques: emulsion/congealing with beeswax and solvent evaporation with cellulose acetate butyrate (CAB). We then tailored co-matrices containing hydrophobic components (PMMA and PCL) and hydrophilic components (HPMC and β-cyclodextrin) to modulate drug release. Microparticles based on beeswax, particularly when combined with PMMA, exhibited slower release due to reduced matrix permeability. Including hydrophilic excipients in beeswax-based microparticles accelerated the release of ketoprofen by promoting water penetration and drug solubilization. By contrast, the incorporation of hydrophilic excipients into CAB-based microspheres slightly decreased drug release, probably because a denser matrix structure formed during solvent evaporation. These results demonstrate that the encapsulation method and matrix composition both critically influence ketoprofen release kinetics, providing guidance for the rational design of controlled-release drug delivery systems.

Composite materials based on biochar from coffee husk origin and nano zero-valent type Fe/Cu: Potential for treatment of water sources contaminated with As(V)

Ngoc Toan Vu — 2026-02-12

In this study, a composite material, Gr–Fe/Cu@BC (CPS), was synthesized using biochar derived from coffee husks and Fe/Cu bimetallic zero-valent nanoparticles for the treatment of water contaminated with As(V). The Fe/Cu bimetallic zero-valent nanoparticles were synthesized via a green chemical method employing concentrated Camellia sinensis extract as a reducing agent for metal salts. A Box–Behnken experimental design identified optimal conditions for As(V) removal, including a pH range of 5–7, metal/C ratio of approx.imately 12–13 %, CPS/As mass ratio from 1000 to 1250 and reaction time of around 180 min. The maximum As(V) removal efficiency reached 91.64 % with a maximum adsorption capacity (q_max) of 2.86 mg g^-1. The adsorption kinetics of As(V) on CPS followed a pseudo-second-order model, with a rate constant (K₂) of 5.96 g mg^-1 h^-1. Furthermore, the structural and surface properties of CPS were characterized using advanced analytical techniques such as SEM, TEM, BET, XRD and EDS, confirming the successful integration of Fe/Cu nanoparticles onto the biochar matrix via complexation bonds. These findings highlight the potential of CPS as an environmentally friendly, cost-effective material for the treatment of As(V)-contaminated water and other heavy metal pollutants.

Spectral characterization and antimicrobial activity studies of 5,6-dichloro-1H-benzimidazol-2-yl-(4'/5'/6'-substituted)-phenols (HL1–HL20) and Co(II), Ni(II), Cu(II), Zn(II) and Pd(II) complexes of HL1

Aydin Tavman — 2026-02-08

5,6-Dichloro-1H-benzimidazol-2-yl-(4'/5'/6'-substituted)-phenols (HL₁–HL₂₀) and MCl₂ complexes (M: Co, Ni, Cu, Zn, Pd) of HL₁ were synthesized and characterized by various physicochemical and spectroscopic methods such as elemental analysis, thermogravimetric analysis, FTIR, NMR and fluorescence spectroscopy. The structures of the complexes were also confirmed by performing molar conductivity and magnetic moment measurements. HL₁ acted as a bidentate, monobasic chelating ligand with NO donor sites in all the complexes. It was found that all complexes have non-electrolytic properties and the M:L ratios are 1:1 in the Zn(II) complex and 1:2 in the other complexes. Crystal structure of HL₁₈ was also investigated. The presence of both intra- and inter-molecular hydrogen bonding was observed in both molecules. According to the fluorescence spectral data, the substituents at the 4-position made the fluorescence emission shifted to the lower wavelengths (redshift) compared to HL₁, while the substituents at the 3- and 5-positions caused a blue shift effect. The Zn(II) complex showed a greater redshift effect compared to the other complexes. In addition, antimicrobial activity of the compounds was evaluated against six bacteria and three fungi. It was observed that HL₁ and its mono substituted derivatives (HL₁–HL₁₁) show selective activity especially against Gram-positive bacteria, Staphylococcus aureus and Staphylococcus epidermidis. Zn(II) complex showed relatively higher activity against Gram-positive bacteria differently from the other complexes.

The accumulation of metals in Onobrychis viciifolia Scop., their distribution in plant parts and the impact on the content of phenols and flavonoids, as well as antioxidant and genotoxic activity

Gorica T. Đelić — 2026-02-12

This research investigated the potentially toxic elements (PTE) content and biological activities of Onobrychis viciifolia Scop. collected from a tailing site and an uncontaminated locality. Concentrations of Mn, Ni, Ca, Mg, Fe, Zn, Cr, Pb, and Cu were determined in soil and plant parts (roots, aerial parts, and inflorescences) using the wet digestion method, followed by atomic absorption spectrophotometric analysis. Bioaccumulation (BCF) and translocation (TF) factors were calculated to assess PTE uptake and distribution. Total phenolic and flavonoid contents were determined spectrophotometrically. Antioxidant activity was evaluated using the DPPH radical scavenging assay. DNA damage in human lymphocytes treated with plant extracts was assessed using the comet assay. Results revealed significantly higher concentrations of PTE in soil and plant material from the contaminated site compared to the uncontaminated locality. Plants from the contaminated soil exhibited increased bioaccumulation and translocation of PTE. Moreover, the biological activity of the extracts, including antioxidant capacity and genotoxic effects, was influenced by the exposure of plants to PTE, which affected the synthesis of secondary metabolites. Extracts from plants growing in tailing site showed stronger activity compared to those from the uncontaminated locality. This study highlights the adaptive responses of O. viciifolia to PTE-induced stress and provides insights into its potential applications in environmental monitoring and phytopharmacology.

Exploring the distinct physico-mechanical characteristics of bio-polymer based chambray fabric

Nasrin Akter — 2026-02-12

Denim is known for its strength and longevity whereas chambray is softer, more comfortable and often used for trendy garments. This research work compares the physical and mechanical properties of bio-polymer based organic cotton (100 %) denim and organic cotton (100 %) chambray fabric. While the both fabrics had identical warp and weft counts, denim had a higher ends per inch (EPI) and picks per inch (PPI) despite having a comparable construction. Denim has a higher (5.65 %) grams per square meter (GSM) than chambray which in turn allows for greater dye absorption. While chambray had a lower tensile and bursting strength than bio-polymer based 100 % cotton denim in the warp direction, the weft direction showed the reverse. Additionally, denim performed much better in the tear strength test (6.29 %). Chambray fabric, on the other hand exhibited less pilling behaviour. The abrasion resistance test yielded excellent results for chambray fabric. The results show that denim is stronger, more compact and more durable, making it better suited for tough conditions. In contrast, chambray offers a softer feel, better breathability and greater comfort in summer, along with a distinct look for coloration.