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New Ketonethiosemicarbazones for Melanogenesis Inhibition

[ Vol. 10 , Issue. 3 ]


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


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.


DFT calculations, ketonethiosemicarbazone, melanogenesis, structure activity relationship.


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

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