New Ketonethiosemicarbazones for Melanogenesis Inhibition

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

Journal Name:Current Bioactive Compounds

Volume 10 , Issue 3 , 2014

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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.

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Article Details

VOLUME: 10
ISSUE: 3
Year: 2014
Page: [140 - 146]
Pages: 7
DOI: 10.2174/157340721003141013142159
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