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.
Graphical Abstract
Related Journals
Anti-Cancer Agents in Medicinal Chemistry
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry
Current Drug Safety
Current Drug Targets
Current Organic Chemistry
Current Organic Synthesis
Mini-Reviews in Organic Chemistry
Letters in Organic Chemistry
Letters in Drug Design & Discovery
Current Drug Discovery Technologies
Related Books
Advances in Organic Synthesis
Frontiers in Drug Design and Discovery
The Synthetic Methods, Structures, and Properties of the Ca-C σ Bond Organocalcium Containing Compounds
Advances in Organic Synthesis
Chemistry of Bipyrazoles: Synthesis and Applications
Frontiers in Cardiovascular Drug Discovery
Advances in Organic Synthesis
Advanced Nanocatalysis for Organic Synthesis and Electroanalysis
Frontiers in Drug Design and Discovery
Advances in Organic Synthesis
43