I'm analysing a series of quinones but their SAR is really confusing. For example, the presence of a methoxy or chloro substituints far from quinone nucleus had the same effect (same MIC value). In addition, their eletrostatic potential map and all eletronic properties I calculated (HOMO and LUMO energies, dipole moment etc) showed no correlation with activity.
Does this looks like promiscuous behavior?
Dear Marcos,
If you have a sufficient number of quinone derivatives, you can carry out a QSAR calculations which should include several parameters. If more parameters are to be considered the chance to find a correlation between the MIC and some of those parameters might be higher.
Hoping this will be helpful,
Rafik
Thank you Rafik. Unfortunatly I only have 7 molecules to work with and not many biological tests done.
Here is a recent In the Pipeline medchem blog entry about quinones that you might find interesting.
http://blogs.sciencemag.org/pipeline/archives/2014/10/15/not_the_sort_of_thing_youd_work_with_given_a_choice
Dear Marcos,
Looking at the electrochemical properties of your quinone-based compounds is a good start to describe the observed biological properties.
As already mentioned having a larger number of hits is better than testing only 7 compounds and draw a conclusion.
Since you can’t see any correlation, I would highly recommend to check the solubility of your compounds in your assay buffer. This may have a significant effect on actual concentration of your active compounds and if you ending up not to have the same concentration due to solubility issue you would end up with nonconclusive SAR.
Best wishes
Hamid