Submit Manuscript  

Article Details


New Ketonethiosemicarbazones for Melanogenesis Inhibition

[ Vol. 10 , Issue. 3 ]

Author(s):

Karina A. Barros, Cheila N. G. Bedor, Carlton A. Taft and Antonio C. Pavao   Pages 140 - 146 ( 7 )

Abstract:


Through a statistical analysis of electronic parameters obtained from DFT calculations we were able to predict the IC50 of ketonethiosemicarbazone derivatives. A quantitative study of the structure-activity with multiple linear regression was performed, using the electronic parameters: electron affinity, HOMO-LUMO energy gap, atomic charges of N, dipole moment and the lipophilicity of the compounds studied. The results indicate a good agreement with existing experimental data and allow us to suggest two new compounds as candidates for anti-tumor agents.

Keywords:

DFT calculations, ketonethiosemicarbazone, melanogenesis, structure activity relationship.

Affiliation:

Universidade Federal de Pernambuco, Departamento de QuĂ­mica Fundamental, Av. Prof. Moraes Rego, 1235, CEP 50670-901, Recife, PE, Brazil.

Graphical Abstract:



Read Full-Text article