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 Química Fundamental, Av. Prof. Moraes Rego, 1235, CEP 50670-901, Recife, PE, Brazil.