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.
Current Bioactive Compounds
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:
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.
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Cite this article as:
Barros A. Karina, Bedor N. G. Cheila, Taft A. Carlton and Pavao C. Antonio, New Ketonethiosemicarbazones for Melanogenesis Inhibition, Current Bioactive Compounds 2014; 10 (3) . https://dx.doi.org/10.2174/157340721003141013142159
DOI https://dx.doi.org/10.2174/157340721003141013142159 |
Print ISSN 1573-4072 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6646 |
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