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Current Bioactive Compounds


ISSN (Print): 1573-4072
ISSN (Online): 1875-6646

New Ketonethiosemicarbazones for Melanogenesis Inhibition

Author(s): Karina A. Barros, Cheila N. G. Bedor, Carlton A. Taft and Antonio C. Pavao

Volume 10 , Issue 3 , 2014

Page: [140 - 146] Pages: 7

DOI: 10.2174/157340721003141013142159

Price: $65


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.

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