Abstract
This work includes the synthesis of phenanthrenequinone guanylhydrazone and phenanthro[9,10-e][1,2,4]triazin-3-amine to be tested as intercalate with DNA for treatment of cancer. The other synthesized product, 2-[(4-chlorophenylamino)methylene]malononitrile, was designed for future determination of its activity against leishmaniasis. A common problem about some articles on the literature is that some previously published compounds display error of their molecular structures. In this article it is shown the application of several procedures of nuclear magnetic resonance (NMR) to determine the complete molecular structure and the non questionable chemical shift assignment of the synthesized compounds, and also their analysis by molecular modeling to confirm the NMR results. To determine the capacity of pharmacological compounds to interact with biological targets is determined by docking. This work is to motivate the application of NMR and molecular modeling on organic synthesis, being a process that is very important for the study of the prepared compounds as interactions with biological targets by NMR.
Highlights
One of the most important information from compounds with biological activity is the determination of their complete three-dimensional and conformational structure, and their definitive chemical shift assignment
The normal nuclear magnetic resonance (NMR) interaction analysis of pharmacological agents with biological targets are usually executed using water as solvent, and for this type of analysis the NMR method requires the complete information of the conformational structure and the definitive chemical shift of these pharmacological agent, being a process that allows the determination of quality and interaction with this agent
The determination of the non questionable and complete chemical shift assignment of potential pharmacological agents is very necessary to determine their condition of interaction with the biological targets involved on their biological activity
Summary
One of the most important information from compounds with biological activity is the determination of their complete three-dimensional and conformational structure, and their definitive chemical shift assignment. The complete structure determination and chemical shift assignment of new potential pharmacological agents is very important for the study for their biological activity and interaction with targets.
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