6 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,...
New Diesters Derived from Piperine: in silico Study and Evaluation of Their Ant...
Trindade,Emmely O.; Souza,Helivaldo D. S.; Brandão,Maria Cláudia R.; Neto,Hermes D.; Lima,Edeltrudes O.; Lira,Bruno F.; Athayde-Filho,Petrônio F. dePiperine, previously extracted from black pepper (Piper nigrum L.), was used as a precursor for the synthesis of twelve new diester derivatives. The final products were obtained through the bimolecular nucleophilic substitution reaction (SN2) of the alkyl 2-chloroacetates and the salt of piperic acid, obtained from the basic hydrolysis of piperine. The compounds were synthesized with yields of 55-84% and charac...
Synthesis, in silico Study, Theoretical Stereochemistry Elucidation and Antifun...
Vilela,Raquel F.; Costa,Normando A. S.; Souza,Helivaldo D. S.; Cruz,Luiz E. G.; Assis,Kelyonara M. S. de; Lima,Edeltrudes O.; Cordeiro,Laísa V.Ten imides derived from safrole, 4a-4j, were synthesized and their structures were fully characterized by infrared (IR) spectroscopy, 1H and 13C nuclear magnetic resonance (NMR) spectroscopy and high resolution mass spectrometry (HRMS) analysis. Among the ten imides studied, eight are new. The compounds were evaluated in an in silico study and showed strong to moderate antifungal activity against various strain...
Synthesis and Antifungal Activity Against Candida Strains of Mesoionic System D...
Peixoto,Isabelle N.; Souza,Helivaldo D. S.; Lira,Bruno F.; Silva,Daniele F.; Lima,Edeltrudes O.; Barbosa-Filho,José M.; Athayde-Filho,Petrônio F. deA series of ten new compounds have been synthetized in satisfactory yields (85-95%) through the treatment of isopropyl mesoionic 1,3-thiazolium-5-thiolate with 2-chloro-N-arylacetamides and characterized by elemental analysis, infrared (IR), 1H and 13C nuclear magnetic resonance (NMR) spectroscopies. The newly synthesized compounds were evaluated as new drug candidates in in silico study and for their antifunga...