In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activity correlates well with chemical reactivity descriptors of molecules.

The flavonoid rutin (quercetin-3-rutinoside), is a flavonol glycoside comprised of the flavonol quercetin and the disaccharide rutinose. In this study, using HPLC-ED system, quantification of rutin was carried out in different extracts of medicinal plants. Analyses of rutin were performed with leaves and flowers of 50 medicinal plants of rue, buckwheat, rose, sage, calendula, chamomile, elder, dandelion, feverfew, lemon balm, linden, thyme, valerian, stinging nettle, cloves, dog rose, pansy, parsley, cowslip, rose etc. Rutin was extracted with hot water. Supernatant was used for analyses. The standard solution was 0.2 µg/20 µL rutin. Content of rutin (mg/g) was highest in the leaves of rue (86.0) followed by flowers of buckwheat (53.5), the leaves from buckwheat (20.0), flowers of pansy (33.5) and flowers of rose (10.0). In all other plants, the content of rutin was lower than 0.5 mg/g. The lowest content rutin (0.25 mg/g) was found in the leaves of lemon balm. The high concentration of rutin in flowers and leaves of rue, buckwheat, pansy and rose provided more importance to rue, buckwheat, pansy and rose as medicinal and diet plants.

Element contents and health risk assessment in wild edible mushrooms of Bosnia and Herzegovina | Mirsada Salihovic, Mirha Pazalja, Aida Šapčanin, Biljana P. Dojčinović, Selma Špirtović-Halilović | Agricultural Journals

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.