Autor(es): 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. de ; Souza,Helivaldo D. S. ; Athayde-Filho,Petrônio F. de ; Barbosa-Filho,José M.
Data: 2021
Origem: Oasisbr
Assunto(s): selenium; selenide; virtual screening; anti-leishmanial; molecular docking
This 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 production of NaHSe, and subsequent reactions with 4,7-dichloro-quinoline and N-phenylacetamides chlorides were performed. The compounds were characterized by infrared (IR), 1H and 13C nuclear magnetic resonance (NMR), and sent for in vitro cytotoxicity tests against L. amazonensis and were found to be active and selective, and two compounds presented half-maximal inhibitory concentrations (IC50) of 5.67 and 10.81 µg mL-1. They also presented good interaction energies in the docking study, suggesting that may exert their effects by inhibiting the N-myristoyltransferase and O-acetylserine sulfhydrylase enzymes in parasites.
