Ten biologically active 2,2,5,5-tetramethyl-9-aryl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione derivatives were synthesized and their structures were confirmed by IR, 1H and 13C NMR spectroscopy and mass spectrometry. Synthesized compounds were scanned for their antioxidant, antimicrobial and antiproliferative activity. Antibacterial activity was tested by the diffusion and dilution method against Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, while antifungal activity was tested against Candida albicans and Saccharomyces cerevisiae. Antiproliferative activity was tested against HeLa (cervical carcinoma), SW620 (colorectal adenocarcinoma, metastatic), hepatocellular carcinoma (HEpG2), lung carcinoma cells (A549) and mouse embryo fibroblast cell line (3T3). The best antioxidant activity showed compound 2 with two hydroxy groups substituted on phenyl ring in positions 2' and 3'. The best antimicrobial activity of all synthesized compounds showed compound 8, while the best antiproliferative activity showed compound 6. Results signify the importance of xanthene-1,8-dione derivatives as potential antioxidant and antiproliferative agents.

Three Schiff bases were synthesized by reaction of different benzaldehydes with amino acids. The characterization of these compounds was performed using IR spectroscopy, molecular calculations, thin-layer chromatography, determining the melting point and other physical characteristics. IR spectra for imino groups (C=N), which are characteristic of Schiff bases, show stretching frequency from 1629 to 1654 cm-1. The obtained spectral results were confirmed by molecular calculations using the density functional theory (DFT) and were performed before experimental work. The DFT global chemical reactivity descriptors were calculated and used to predict their relative stability and reactivity of synthesized compounds. The antimicrobial assay of all compounds were screened for Grampositive bacteria species: Staphylococcus aureus ATCC 25923; Methicillin-resistant Staphylococcus aureus: MRSA ATCC 33591; Bacillus subtilis ATCC 6633; and Enterococcus faecalis ATCC 29212, Gram-negative: Salmonella enterica ATCC 31194; Pseudomonas aeruginosa ATCC 9027; Escherichia coli ATCC 25922; Extended Spectrum Beta-Lactamase producing E. coli: ESBL E. coli ATCC 35218, and one yeast Candida albicans ATCC 1023.The highest values of inhibition zones were recorded for compound1, followed by the compound 3, while compound 2 performed inhibitory effect just in case of MRSA. DFT calculations show that antimicrobial activity has a good correlation with chemical reactivity descriptors obtained Schiff bases.

Many studies highlight the health benefits of mushrooms, which are consequently becoming more and more interesting for researchers. The content of amino acids (AA), total phenolic content (TPC), and antioxidative activity (AAc) were determined in wild as well as cultivated mushrooms. The AA included: L-tryptophan (Trp), L-arginine (Arg), L-cysteine (Cys), L-methionine (Met), L-alanine (Ala), L-phenylalanine (Phe), L-lysine (Lys), L-valine (Val), L-glycine (Gly), and L-leucine (Leu). The wild mushrooms: Lactarius piperatus, Amanita caesarea, Lactarius deliciosus, Lycoperdon pyriforme, Macrolepiota procera, and cultivated mushrooms: Agaricus bisporus, Boletus aestivalis, Cantharellus cibarius, Pleurotus ostreatus, and Agaricus bisporus var. avellaneus were investigated in this study. The AA was determined by HPTLC method and quantified with a Camag TLC scanner and WINCAT software by scanning the plates at 540 nm. The TPC was spectrophotometrically estimated as gallic acid equivalents/g of fresh weight according to Folin-Ciocalteu’s method. The radical scavenging activity (RSA) of mushroom extracts was determined by DPPH assay. The highest content of Ala, Gly, Phe, Lys, Val, and Leu was found in Pleurotus ostreatus. The total phenolic content (mg GAE/g) in investigated mushrooms ranged from 1.90 to 35.56, and the % RSA ranged from 43.88 to 90.17. This study promotes the consumption of food rich in bioactive compounds, mushrooms being among such food. Further research on mushrooms from Bosnia and Herzegovina and their benefits in the overall maintenance of human health and protection from age-related diseases is necessary.

Oxidative stress is directly related to several diseases and symptoms, where antioxidant compounds, such as xanthenes, may become important in prevention and/or treatmant. Ten biologically active 9-aryl substituted 2, 6, 7-trihydroxyxanthen-3-one derivatives were synthesized using reliable one-pot synthesis and their structures were confirmed by IR, 1H and 13C NMR spectroscopy and mass spectrometry. Some of the synthesized compounds were scanned for their antioxidant potency using electrochemical method cyclic voltammetry of immobilized microparticles. Substitution of hydrogen at the phenyl ring of 2, 6, 7-trihydroxy-9-phenylxanthen-3-one with an electron-donating group affected the reducing power of the compounds by lowering the biological oxidation potential. These results signify the importance of xanthen-3-one derivatives as antioxidant agents and their further biological evaluation.

Abstract Because of the great pharmacological potential of the pyrimidine motif, novel C-5 substituted N -3 acyclic and O -4 acyclic pyrimidine derivatives were prepared as an interesting class of compounds for biological evaluation. Introduction of the 2,3-dihydroxypropyl (DHP) and penciclovir (PCV)-like side chains to 2-methoxypyrimidin-4-one ( 2 ) afforded a mixture of N - and O -acyclic pyrimidine nucleosides in the ratio of 54: 29 ( 3 : 4 ) and 57:21 ( 5 : 6 ) with N -3 isomer being dominant. Distinction between N - and O -alkylated pyrimidine moiety was deduced from extensive experimental FT-IR, HPLC-MS and 1D ( 1 H, 13 C) and 2D (COSY, HMQC and HMBC) NMR analyses. The N -, O -regioisomers were also examined by computational method at density functional theory (DFT) RB3LYP/6-31G(d), 6-31G ∗∗ and 6-31+G ∗ levels. DFT global chemical reactivity descriptors (total energy, chemical hardness, electronic chemical potential and electrophilicity) were calculated for the isomers and used to predict and describe their relative stability and reactivity. The chemical reactivity indices were related to the C 2 N 3 C 4 bond angle. Theoretical predictions can be used to compare chemical reactivity and stability with future biological evaluation and behaviour of these compounds.

For some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the collaboration between experimentalists and quantum chemists.

In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico pro- perties. The DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) were calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds were screened against Bacillus subtilis (ATCC 6633) and Bacillus cereus (ATCC 11778). The quantum-chemical calculations indicated that the antibacterial activity correlates well with chemical reactivity descriptors of the molecules.