Abstract Centrosema coriaceum Benth belongs to Fabaceae family and have few studies of biological activity and chemical composition. Thus, the aims of this work were to determine chemical profile of the ethanolic extract of C. coriaceum leaves (CCE) by UFLC-QTOF-MS and to evaluate its in vitro biological potential. CCE showed MIC value of 1000 µg/mL against Candida glabrata (fungistatic effect) and high affinity in cell envelope by increasing cell permeability in nucleotide leakage, sorbitol and ergosterol assays. CCE showed antioxidant activity in all assays performed. For the anti-inflammatory and cytotoxicity activities, CCE, at all tested concentrations, significantly inhibited the production of nitric oxide and did not decrease J774A.1 cell viability below 70%. Finally, rutin, kaempferol-3O-rutinoside, caffeic acid, and sucrose were identified in CCE by UFLC-QTOF-MS. These results suggest, for the first time, that C. coriaceum has interesting antifungal, antioxidant, and anti-inflammatory activities.

The photophysical and photochemical properties of phthalocyanine and naphthalocyanine with similar structures were studied in solution and with density-functional theory (DFT) computational method. The extended π-conjugated system in naphthalocyanines causes a bathochromic shift in UV-Vis, emission and excitation bands, and promotes lesser generation of singlet oxygen in solution when compared to phthalocyanines. Time dependent DFT (TD-DFT) calculations point out the molecular orbitals involved in Q-band transition, corresponding to highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) transition with a concentration of charge along x-axis, while the transition to LUMO+1 is in y-axis direction. The presence of tert-butyl substituents does not affect the molecular orbitals shape, but affect their energies. Aggregation studies in dimethyl sulfoxide (DMSO):water solutions showed that naphthalocyanines studied have more aggregation tendency than the phthalocyanines. DFT studies indicated that stacked-dimers are preferred to rotated-stacked conformation due the interaction between ZnII and nitrogen atom from different monomers.