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.

Xanthene derivatives are an important class of heterocyclic compounds with a wide spectrum of pharmacological activities. In our previous investigations, we found the good antiproliferative activity of two xanthene derivatives, with minimal toxicity investigated by in vitro tests. In this study, we tested the interaction of compound 1 (powerful potent antiproliferative compound) with calf thymus DNA (CT-DNA) under physiological conditions by spectrophotometric titration. The probable prediction of binding and the type of interaction forces involved in the arrangement between xanthene derivatives and CT-DNA were explored also through molecular docking studies. The results indicated that compound 1 interacts with CT-DNA by grove binding. The binding constant was found to be 2.5 ∙ 10 4 M −1 indicating the non-covalent binding of compound 1 to CT-DNA. Docking study results proposed possible binding modes, with binding energies of −9.39 and −8.65 kcal mol −1 for compounds 1 and 2, respectively, which supported previously obtained in vitro results for antiproliferative activity. In addition to experimental investigation, density functional theory (DFT) calculation with B3LYP/6-31G*, B3LYP/6-31G**, and B3LYP/6-31+G* levels of theories was performed on compounds 1 and 2 to obtain optimised geometry, spectroscopic and electronic properties. These studies could help in understanding the mechanisms of toxicity, resistance, side effects of xanthene derivatives, and their binding action mechanism to DNA

Iron deficiency anemia is one of the main health issues that has an impact on cognitive function, physical ability, immune function, and reproductive performance. Therefore, this study focused on the determination of iron content in leafy plants cultivated in Bosnia and Herzegovina, and the average daily intake of iron via consumption of these plants. The plant samples were prepared by wet digestion with nitric acid (HNO3), and iron content was determined using flame atomic absorption spectrometry (FAAS). The mean concentration of Fe ranged from 41.97 mg/kg for Brassica oleracea var. acephala to 338.73 mg/kg for Spinacia oleracea. Daily intakes for different leafy plants were also calculated. The leafy plants were arranged by daily iron intake in the following decreasing order Spinacia oleracea > Beta vulgaris > Atriplex hortensis > Urtica dioica > Brassica oleracea var. acephala. Results from this study indicate that leafy plants can be a significant source of iron. The findings conclusively suggest that our local leafy plants are good source of iron through diet.

Aims: The aim of this study was to conduct antimicrobial analysis on novel Schiff base-derived cobalt(II) complexes (Co(L1) 2 and Co(L2) 2 )

Ash is a by-product of wood biomass combustion that must be removed daily from stoves or fireplaces. Therefore, operators or owners are exposed to the potential impact of ash. The goal of this study was to determine whether heavy metal present in wood pellet ash posed a health concern to stove operators/owners. The risk assessment procedure was carried out in several steps, including exposure evaluation, toxicity evaluation, and risk categorisation. The hazard coefficient (HQ) and non-carcino genic hazard index (HI) were calculated for Cd, Cr, Cu, Ni, Pb, and Zn. HQ had the highest value for the ingestion pathway (3.62 ∙ 10 −6 ), and the value for non-carcinogenic HI was 3.70 ∙ 10 −6 . The value HI < 1 suggests that there is no risk to operator health related to heavy metals in analysed wood pellets ash. The carcinogenic risk (CR) was calculated for Ni, Pb, Cr, and Cd, and the values were within the permitted limits. The risk assessment based on HI and CR indicators proved that there was no significant health concern regarding exposure to the analysed ashes.

Amaranthaceae Juss. family encompasses many edible plants with prominent biological activity. This investigation tested the bioactive properties of ethanolic and methanolic extract of three well-known species: spinach (Spinacia oleracea L.), chard (Beta vulgaris L. subsp. vulgaris), and orache (Atriplex hortensis L.) through the determination of total phenolic and flavonoid content, antioxidant activity, and antibacterial properties. The particular goal was to evaluate the antibiofilm potential of extracts and to demarcate concentration-depending changes in the biofilm-forming category of included bacterial strains. The mass of the chard and orache methanolic extracts gained by maceration are lower in comparison to the mass of ethanolic extracts obtained by the Soxhlet method. In the case of spinach, the results are the opposite. All extracts have an antiradical activity that can be attributed to the established amounts of phenols and flavonoids. Total phenolics in dry leaves ranged from 0.09 to 0.44 mg GAE/g dw, and total flavonoids from 0.42 to 1.9 mg RTE/g dw. All investigated extracts performed inhibitory potential in terms of bacterial growth, while there was no bactericidal effect observed. Values of the minimum inhibitory concentration ranged from 125 µg/ml to 500 µg/ml. Overall results suggested orache extracts as the strongest inhibitory agents. Antibiofilm assays showed that examined extracts of spinach, chard, and orache caused changes in the biofilm-forming capacity of investigated bacterial pathogens. Fluctuations in observed biofilm-forming categories after application of extracts were concentration-dependent.

The content of micro- and macroelements in dry wild and edible Morchella esculenta and Lactarius piperatus mushrooms collected in Bosnia and Herzegovina was determined using the ICP-OES (inductively coupled plasma optical emission spectrom- etry) technique. The contents of microelements in M. esculenta and L. piperatus expressed in mg kg −1 DW (dry weight) were as follows: Co 0.08 and 0.28, Cu 37.35 and 27.66, Fe 174.29 and 28.11, Mn 21.26 and 19.31, Se 0.46 and 0.52, Zn 122.84 and 45.06, Al 27.80 and 24.80, Cr 0.83 and 1.06, Ni 0.99 and 0.96, As 0.32 and 0.09, Cd 0.48 and 0.13, and Pb 0.61 and 0.12, respectively, while the contents of macroelements were: K 26989.48 and 36117.20, Na 70.85 and 28.60, Ca 643.48 and 271.93, Mg 684.16 and 840.64, S 2329.33 and 610.42, and P 10339.35 and 5107.63, respectively. In this study, the potential health risks of heavy metals were assessed, and target hazard quotient (THQ) for As, Cd, Pb, Cu, Zn, Ni, and Cr in the tested mushrooms was lower than the safe level. Edible wild mushrooms M. esculenta and L. piperatus , according to this study, could be used in human nutrition due to their favourable characteristics. Based on the accumulations of heavy metals in the tested mushrooms, it was shown that the collection surfaces are environmentally acceptable. Mushrooms collected from this area are generally safe to eat and pose no health risks to humans.

Sweet cherry (Prunus avium L.) stems in the form of infusions and decoctions are traditionally consumed for diuretic and anti-inflammatory purposes. This study aimed to evaluate antimicrobial and antibiofilm activity of ethanolic and methanolic extract made from sweet cherry stems. Extracts are obtained by the Soxhlet extraction and maceration procedures. For the determination of the minimum inhibitory concentration, the broth microdilution method is employed, and the assessment of the microbiocidal activity of the extracts is conducted. The antibiofilm activity was tested through the tissue culture plate method, which also allowed the determination of the biofilm-forming categories of investigated strains. The final step involved the calculation of the biofilm inhibition percentage. Examined extracts with the balanced activity inhibited the growth of all microorganisms, with Gram-negative bacteria being more sensitive in comparison to Gram-positive. The values of the minimum inhibitory concentration were 125 µg/ml, and 250 µg/ml, respectfully. Candida albicans was the most susceptible and the minimum inhibitory concentration of both extracts was 62.50 µg/ml. The microbiocidal activity of the extracts was not recorded. Extracts exhibited different impacts on the biofilm-forming capacity of the investigated microbes, and both inhibition and stimulation effects are noted. The percentage of the biofilm inhibition was from 14.27% to 84.78%, with the highest inhibition recorded for the multidrug-resistant Escherichia coli, treated with the ethanolic extract. Sweet cherry stems are a valuable source of natural bioactive compounds, but their usage in the treatment of microbial infections should be correctly and carefully implemented.

The purpose of this study was to assess the antioxidant activity of the fresh extracts of Croatian and Greek watermelon seeds. Samples were prepared using two extraction methods: Soxhlet and maceration. Ethanol was used as a solvent in the Soxhlet, and methanol in the maceration method. The mass fractions of the extracts obtained by maceration were lower compared to those obtained by the Soxhlet method. The antioxidant capacity of fresh watermelon-seed extracts was determined by DPPH (2,2-diphenyl-1-picrylhydrazyl radical) method. The antioxidant capacity of the extracts was also expressed via IC 50 (half maximal inhibitory concentration). Based on the obtained IC 50 values (1.41 to 2.60 mg ml −1 ), all tested extracts showed antiradical activity but antioxidant capacity was better in extracts obtained by the maceration method. The reason for this may be the use of methanol as a solvent, which was to be expected, since methanol is a more polar solvent than ethanol. The neutralisation capacity of DPPH radicals of analysed extracts was compared to the neutralisation capacity of ascorbic acid as standard. The concentrations of tested extracts required to neutralize 50 % of DPPH radicals were significantly higher than the required concentration of ascorbic acid (0.25 mg ml −1 ).

Two tetraketone derivatives, one previously reported and one novel, were synthesized, whose structures have been confirmed by elemental analyses, NMR, HPLC-MS, and IR spectroscopy. The crystal structures of synthesized tetraketones were determined using X-ray single-crystal diffraction. To analyze the molecular geometry and compare with experimentally obtained X-ray crystal data of synthesized compounds 1 (2,2'-((4-nitrophenyl)methylene)bis(5,5-dimethylcyclohexane-1,3-dione)) and 2 (2,2'-((4-hydroxy-3-methoxy-5-nitrophenyl)methylene)bis(5,5-dimethylcyclohexane-1,3-dione)), DFT calculations were performed with the standard 6-31G*(d), 6-31G**, and 6-31+G* basis sets. The calculated HOMO-LUMO energy gap for compound 1 was 4.60 eV and this value indicated that compound 1 is chemically more stable compared to compound 2 whose energy gap was 3.73 eV. Both compounds' calculated bond lengths and bond angles were in very good accordance to experimental values determined by X-ray single-crystal diffraction.

: The objective of this study was to test the inhibitory effect of five newly synthesized arylmethylene-bis(3-hydroxy- 5,5 -dimethylcyclohex-2-en-1- one) derivatives. The structural characterization and stereochemistry of synthesized compounds were deduced from analyses of experimental FT- IR, 1 H, 13 C NMR spectra and theoretical methodology of DFT study based on the global chemical reactivity indices calculated using the 6- 31G** level of theory. the stability of the newly synthesized compounds, the reactivity descriptors obtained at B3LYP level ( E gap , dipole moment, μ , η , ω ) were computed. The docking study and the selected quantum chemical descriptors computed for compounds 1 −5 exhibit a good agreement. The strongest inhibitors showed 25 to 30 % inhi bition of tyrosinase activity. Results were supported by docking studies of the binding of the strongest inhibitors to the enzyme. The results suggest that tetraketones of this type, due to their tyrosinas e inhibitory effect, represent potential agents in the treatment of various types of melanomas and skin hyperpigmentation. 189.42 3´), 190.75 - C -1´). Anal. Calcd. mass fractions of elements, w / %, for C 23 H 26 Br 2 O 4 ( M r = 524.02) are: C = 52.49, H = 4.98; found: C = 52.75, H = 5.02.