Novel candidates synthesis of indenopyrazole, indenoazine and indenothiophene, with anticancer and in silico studies.

Aim: The indandione nucleus, is one of the most amazing nuclei in medicinal chemistry, is used to design new derivatives. Methods & materials: Novel indandione derivatives are prepared with different electrophilic and nucleophilic reagents to yield 3 , 4 , 8 , 11 , 14 , 16, 19, 20, 21, 22 and 23 . Compounds 8, 11, 16, 20 and 23 are investigated against OVCAR-3 and HeLa, using LLC-MK2 and cis -Pt as references. in silico and spectral studies were analyzed for the selected compounds. Results: Compounds 20 and 23 at 100 ns were the most potent compounds, so molecular dynamics studies were performed. Conclusion: Compound 23 was the most active toward the HeLa cervical cell line, and compound 20 was the most active toward the Ovcar-3 cell line.