3 documents found, page 1 of 1
Synthesis, Spectroscopic Characterization, DFT Calculations and Preliminary Ant...
Souza Jr.,Joselito S.; Martins,Evandro P. S.; Souza,Helivaldo D. S.; Oliveira,Rafael F. de; Alves,Francinara S.; Lima,Edeltrudes O.; Cordeiro,Laísa V.Four new piperine derivatives, PC1-PC4, were synthesized, and their structures were fully characterized by infrared (IR) and 1H and 13C nuclear magnetic resonance (NMR) spectroscopies. Quantum chemical calculations were performed using density functional theory (DFT) with the B3LYP-D3/6-31G(d,p) and 6-311+G(2d,p) basis sets. Electronic properties, such as the energy gap between the highest occupied molecular or...
Synthesis, in silico Study and Antileishmanial Evaluation of New Selenides Deri...
Huang,Min-Fu N.; Luis,José A. S.; Silva,Alison P. da; Rocha,Juliana C.; Lima,Tatjana K. S.; Scotti,Marcus T.; Scotti,Luciana; Oliveira,Rafael F. deThis study describes a virtual screening performed for two series of selenides (28 compounds), derived from N-phenylacetamides chlorides and 7-chloro-quinoline, to determine their potential for leishmanicidal activity against Leishmania amazonensis and Leishmania donovani. Seven compounds were predicted as potential leishmanicides; therefore, they were synthesized from elemental selenium, as a precursor for the...
Synthesis, in silico Study and Antimicrobial Evaluation of New Diesters Derived...
Oliveira,Rafael F. de; Souza,Helivaldo D. S.; Alves,Francinara S.; Sousa,Abraão P. de; Lima,Priscila S. V. de; Huang,Min-Fu N.; Cordeiro,Laísa V.New diesters derived from phthaloylglycine (7a-7i) were synthesized and their structures characterized by infrared, 1H and 13C nuclear magnetic resonance (NMR) spectroscopy. The compounds were evaluated in an in silico study, which demonstrated positive features indicating a possible drug candidate. The diesters showed antifungal activity ranging from moderate to strong against strains of Candida. Compounds 7a,...