Background: Azolopyrimidines are imposed on the arena of drugs treated for cancer.
The urgent need to discover new selective anticancer agents, paved the way to explore the antitumor
significance of such fused systems. From the synthetic point of view, Microwave facilitated
technique for synthesis is very strongly associated with green method in chemistry field.
Aim: Our aim is to synthesize bioactive compounds using docking simulation run by MOE program
to explore the binding mode of the most active enzyme inhibitor among the target compounds.
Methods: In addition to the use of conventional heating, the MARS system of CEM utilized for
Microwave irradiation that is equipped with a multi-mode platform with a magnetic stirring plate
and a rotor that allows the parallel processing of many vessels per batch. All the synthesized compounds
were tested for their anticancer activity against hepatic cancer (HepG-2), breast cancer
(MCF-7) and colon cancer (HCT-116). Screening against the cancer cell lines was performed, using
doxorubicin as a reference drug. Docking studies were conducted using MOE software.
Results: A novel series of fluorinated fused-pyrimidine namely, pyrazolopyrimidine, triazolopyrimidine
and pyrimidobenzimidazole were designed and synthesized conventionally and
under microwave irradiations. The mechanistic pathways as well as the structure of all products
were debated and demonstrated based on all possible spectral data. In-vitro examination of the
novel prepared derivatives versus the three different human cancer cell lines [hepatic cancer
(HepG-2), breast cancer (MCF-7) and colon cancer (HCT-116)] was evaluated to estimate their actual
Conclusion: We have developed a simple, facile, and efficient procedure for the formation of new
series of azolopyrimidines. All spectra of all products were investigated deliberately to confirm
their structures. The anti-cancer activity has been examined against three cancer cell lines e.g.
HepG-2, MCF-7 and HCT116. Molecular modeling study was carried out in order to rationalize
the in vitro anti-tumor results.