Title:New Ketonethiosemicarbazones for Melanogenesis Inhibition
VOLUME: 10 ISSUE: 3
Author(s):Karina A. Barros, Cheila N. G. Bedor, Carlton A. Taft and Antonio C. Pavao
Affiliation:Universidade Federal de Pernambuco, Departamento de Química Fundamental, Av. Prof. Moraes Rego, 1235, CEP 50670-901, Recife, PE, Brazil.
Keywords:DFT calculations, ketonethiosemicarbazone, melanogenesis, structure activity relationship.
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.
