Background: Pyrrole compounds having a heterocyclic structure are the most researched
and biological activities such as antioxidant and anticancer activities.
Objective: Herein is a first effort to study the significance of heterocyclic compounds to include
pyrrole and triazolidine-3,5-dion moiety, on the pharmacokinetic, antioxidant activity and cytotoxic
activity on MCF-7 and MCF-12A cell lines.
Method: The molecular structures of compounds I-XIV were simulated by the theoretical B3-
LYP/DFT method. Pharmacokinetic studies of PhTAD-substituted heterocyclic compounds (IXIV)
were analyzed to show Lipinski's rules via in-silico methods of Swiss-ADME. The drug likeness
calculations were carried out in Molinspiration analyses. Some toxicity risk parameter can be
quantified using Osiris. Antioxidant activities determined by DPPH, Fe+2 ions chelating and reducing.
Cytotoxic activity measured by MTT and RTCA.
Results: Compared with the DPPH activity, the metal chelating activity exhibited serious similar
antioxidant effects by PhTAD substituted pyrrole compounds. The same compounds showed the
highest activity among the two antioxidant activities. The IC50 values of the compounds are in the
range of 12 and 290 μM in the MCF-7 cell line. In the MTT and RTCA assays, All compounds
showed cytotoxic activity, but about half of the fourteen compounds showed high cytotoxicity. IC50
values of the compounds are in the range of 5 and 54 μM for MTT and range of 1.5 and 44 μM for
Conclusion: Data of the antioxidant and cytotoxic activity of PhTAD-substituted dihydropyrrole-
derived compounds in MCF-7 and MCF-12A cell lines confirmed that the compounds are biologically
active compound and are notable for anti-cancer researches.