BACKGROUND Computational research plays an important role in predicting the chemical and physical properties of biologically active compounds important in future structural modifications to improve or modify biological activity. OBJECTIVE This research focuses on quantum chemical and spectroscopic investigations properties of synthesized 4-hydroxycoumarin derivatives. METHODS Quantum chemical calculations were obtained using B3LYP, HF, and M06-2x level methods with the 6-31++G (d,p) basis set. Afterward, IR, 1H, 13C, UV-Visible experimentally parameters were compared with the results obtained using the B3LYP/6-31+G*(d) basis set of the molecules to be able to characterize the structures. RESULTS Based on the quantum chemical calculations compound with acetamido group on the phenyl ring is the most reactive, and compound with nitro substituent is the least reactive and the the strongest electrophile among tested compounds. With the exception of compounds with dimethylamino group, all other compounds have a pronounced tautomer between between OH and C = O group. The calculated and experimental values are in agreement with each other. CONCLUSION The molecular structure in the ground state of six 3-cinnamoyl 4-hydroxycoumarin derivatives was optimized using density functional theory. The observed and computed values were compared and it can be concluded that the theoretical results were in good linear agreement with the experimental data.

BACKGROUND Preclinical drug testing requires in vitro and in vivo assessments that are vital for studying drug pharmacokinetics and toxicity. Distinct factors that play an important role in drug screening, such as hydrophobicity, solubility of the substance and serum protein binding can be challenging by inducing result inconsistencies. Hence, establishing accurate methods to quantify drug concentrations in cell cultures becomes pivotal for reliable and reproducible results important for in vivo dosing predictions. OBJECTIVE This research focuses on developing an optimized analytical approach via high-pressure liquid chromatography (HPLC) to determine thymoquinone (TQ) levels in monolayer cell cultures. METHODS The method's validation adheres to the International Council for Harmonisation (ICH) guideline M10, ensuring its acceptance and applicability. Using an HPLC system with a Diode Array Detector (DAD), the study fine-tuned various parameters to achieve an efficient separation of TQ. Validation covered specificity, sensitivity, matrix effects, linearity, precision, and accuracy, alongside assessing TQ stability in RPMI-1640 medium. RESULTS The HPLC method exhibited remarkable TQ specificity, free from interfering peaks at the analyte retention. Sensitivity analysis at the lower limit of quantification (LLOQ) revealed 5.68% %CV and 98.37% % mean accuracy. Matrix effect evaluation showcased accuracy within 85-115%. Linearity spanned in the concentration range of 2-10 μM with a correlation coefficient (r2) of 0.9993. Precision and accuracy were aligned with acceptance criteria. The proposed method was found to be greener in terms of usage of persistent, bioaccumulative, and toxic chemicals and solvents, corrosive samples, and waste production. CONCLUSION The developed HPLC-DAD method emerges as specific, accurate, sensitive, and reliable for TQ determination in cell cultures. It ensures robust TQ quantification, enhancing precise in vitro assessments and dependable dosing predictions for in vivo studies. Further research is advocated to investigate TQ's stability across diverse environmental conditions.

Solvent and substitution effects on the UV/Vis spectroscopic and fluorescence behaviour of seven synthesized 3-substituted 4-hydroxycoumarin derivatives were tested. The tested compounds were dissolved in ethyl acetate, acetonitrile, and dimethyl sulfoxide. Absorption and emission spectra were recorded in the range of 200–800 nm. All tested 4-hydroxycoumarin derivatives showed good absorption in a wide range of 200–550 nm, depending on the properties of the substituents on the benzene ring of the cinnamoyl moiety and the type of solvent. In comparison to the unsubstituted analogue, compounds with an electron-donating group exhibited bathochromically shifted UV/Vis absorption and emission spectra. The highest fluorescence quantum yield was observed for compounds with dimethylamino and acetamido groups as substituents at the benzene ring. Considering that both substitution and solvent affect the absorption and emission spectra of the tested compounds, it can be concluded that judiciously selecting these parameters can improve their absorption and fluorescence properties, making them suitable for various analytical uses.

Skin sensitization is a crucial endpoint in the safety assessment of chemicals, with the Direct Peptide Reactivity Assay (DPRA) emerging as a valuable in chemico method for evaluating a substance's sensitization potential. This review delves into the principles, applicability, and limitations of the DPRA within the context of the Adverse Outcome Pathway (AOP) framework for skin sensitization. We examine the DPRA'srole in addressing the molecular initiating event of skin sensitization, its integration into Integrated Approaches to Testing and Assessment (IATA), and its performance in predicting sensitizers. The review also highlights the challenges in testing certain categories of chemicals and the importance of considering the DPRA's results alongside other complementary methods. By providing a comprehensive overview of the DPRA, this review aims to inform researchers, regulators, and clinicians about its utility and limitations in the context of skin sensitization testing.

Triterpenes are very important secondary metabolites with wide structural diversity and significant role in pharmacy and medicine.In the present research, a comparative study of pharamacological activities of the triterpene fractions obtained from several plant species belonging to Lamiaceae family, was carried out. In-vitro anti-proliferative activity was performed using a standardproliferation assay based on tetrazolium salts. In vitro anti-inflammatory activity of triterpene fractions was determined by an assay of inhibition of albumin denaturation. In general, the triterpene fractions obtained from plant species belonging to Lamiaceae family showed a strong anti-proliferative activity and anti-inflammatory activity.The triterpene fraction of Rosmarini folium showed the strongest anti-proliferative activity (GI50range from 4 to 37 μg/ml) and the strongest anti-inflammatory activity in the range from 57.27% to 80.69%. This comparative study provides scientific evidence to support the traditional use of Lamiacae plant species for medical purposes as anti-inflammatory and anti-proliferative medicines.

In order to raise and harmonize the quality standards of pharmaceutical studies at the national level of Bosnia and Herzegovina and thus get closer to the implementation and quality assurance of study programs of EU countries, a team of professors from the University of Sarajevo-Faculty of Pharmacy prepared and was awarded the Erasmus+ project IQPharm. IQPharm (Innovating quality assessment tools for pharmacy studies in Bosnia and Herzegovina) aims at capacity building of quality management, and aims to introduce new tools for quality improvement, digitization and modernization of pharmacy studies at public universities in Bosnia and Herzegovina, including strengthening semi-structured experiential education in line with EU standards and higher education regulations for regulated professions. The introduction of new tools for the assessment of the quality of study programs (KREF) enables the development of evidence-based recommendations for change, modification and innovation of existing methods of knowledge transfer, didactic approaches and curricula. The introduction of a new system of proficiency testing through experiential education (OSCE) sets equal standards at the national level for the learning outcomes of graduate pharmacists. The development of E-platform ensures the digitization and modernization of experiential education management. Experiential education at the level of Bosnia and Herzegovina will be significantly improved through the introduction of the E-platform, by raising the standards of the practice itself and facilitating its implementation by student services, students and their mentors. A special part of this project is the development of free modules, which are extracurricular subjects intended to enrich the knowledge of students and graduates of pharmacy, They should track the labor market trends, and thus make higher education more agile and attractive.

Benzophenone (BP) type UV filters are common environmental contaminants that are posing a growing health concern due to their increasing presence in water. Different studies have evidenced the presence of benzophenones (BP, BP-1, BP-2, BP-3, BP-4, BP-9, HPB) in several environmental matrices, indicating that conventional technologies of water treatment are not able to remove them. It has also been reported that these compounds could be associated with endocrine-disrupting activities, genotoxicity, and reproductive toxicity. This review focuses on the degradation kinetics and mechanisms of benzophenone-type UV filters and their degradation products (DPs) under UV and solar irradiation and in UV-based advanced oxidation processes (AOPs) such as UV/H2O2, UV/persulfate, and the Fenton process. The effects of various operating parameters, such as UV irradiation including initial concentrations of H2O2, persulfate, and Fe2+, on the degradation of tested benzophenones from aqueous matrices, and conditions that allow higher degradation rates to be achieved are presented. Application of nanoparticles such as TiO2, PbO/TiO2, and Sb2O3/TiO2 for the photocatalytic degradation of benzophenone-type UV filters was included in this review.

Objectives: Food supplements and medicines which are not on the list of prohibited substances of the World Anti-Doping Agency are included in the group of permitted pharmacological agents for athlete’s recovery. The aim of this study was to describe qualitatively and quantitatively food supplements (FS) and over-the-counter drugs use among athletes in the last six month. Methods: This was a cross sectional study. Data on food supplements and the over-the-counter drugs, usage were collected during 2018 by self-administered, anonymous questionnaire. Results: A total of 112 athletes completed the survey. A total of 51.8% (n = 58) athletes reported the use of food supplements. The use of medical supplements was reported by 50.0% (n = 56) of athletes, 26.8% (n = 30) reported using ergogenic supplements, 1.8% (n = 2) using of sports food and 4.5% (n = 5) using other supplements. The use of over-the-counter drugs was reported by 35.7% (n = 40) of athletes. The over-the-counter analgesic drugs were used by 95% (n = 38) of over-the-counter drug users. Concomitant administration two or more over-the-counter drugs was reported by 40% (n = 16) athletes. Doctors and coaches had no advisory role in the use of food supplements or over-the-counter drugs.

Anti-aging cosmetics are often sought after in order to slow down the aging process. Free radicals are one of the main causes of skin aging, and therefore antioxidants are used in anti-aging cosmetics. The aim of this study was to investigate which method is the most suitable for determining the antioxidant capacity of these products. Having samples extracted, the antioxidant capacity of the extracts obtained was determined by the following spectrophotometric methods: DPPH, Folin-Ciocalteu, FRAP, the ABTS method and the ferroion chelation method with ferrosine. The antioxidant capacity of the samples varied depending on the extract type and the method used. DPPH and ferroion chelation measurements with ferrosine were carried out in the part of the spectrum where plant pigments absorb. These pigments are often found in anti-aging products affecting these methods measurement results. The Folin-Ciocalteu method is suitable for researching the antioxidant capacity of hydrophilic extracts, but not lipophilic ones, where turbidity and the formation of a gelled ring occur. The FRAP method revealed similar results for all the samples and proved to be less sensitive than the others. The ABTS method for both types of extracts has proven to be the most suitable and sensitive method for determining the antioxidant capacity of anti-aging products.