Preliminary evaluation of drug likeness and prediction of the possible pharmacological activity of series newly synthesized molecules

Preliminary evaluation of drug likeness and prediction of the possible pharmacological activity of series newly synthesized molecules

Poster

M. Sharkov, M. Georgieva, J. Mitkov, Al. Zlatkov
Department Pharmaceutical chemistry, Faculty of Pharmacy, Medical University of Sofia, Bulgaria

The newly synthesized molecules were subjected to a theoretical evaluation for prediction of their pharmacokinetic properties and drug likeness estimation against the Lipinski’s Rule of Five parameters. Also an attempt to predict their possible pharmacological effect towards a group of targets was evaluated. For calculation of the physicochemical properties of the compounds and prediction of the possible biological activity was applied the web based free online server Molinspiration Cheminformatics. The obtained values were compared with the Lipinski’s criteria. From the obtained data it may be concluded that the compounds comply with the Lipinski’s rule on miLogP and Mw. Part of the evaluated structures violate the rule on 1 parameter – nON (number hydrogen acceptors), which may be due to the high number of electron-accepting groups available in the structures of the evaluated caffeine derivatives. The performed theoretical analysis for evaluation of the possible pharmacological effect observes that the tested structures would be good enzyme inhibitors and GPCR ligands.
This makes them suitable for further pharmacological testing on targets from these two groups.
Key words: drug likeness, caffeine, molinspiration cheminformatics