Novel candidates synthesis of indenopyrazole, indenoazine and indenothiophene, with anticancer and <i>in silico</i> studies

<b>Aim:</b> The indandione nucleus, is one of the most amazing nuclei in medicinal chemistry, is used to design new derivatives. <b>Methods &amp; materials:</b> Novel indandione derivatives are prepared with different electrophilic and nucleophilic reagents to yield <b>3</b>, <b>4</b>, <b>8</b>, <b>11</b>, <b>14</b>, <b>16, 19, 20, 21, 22</b> and <b>23</b>. Compounds <b>8, 11, 16, 20</b> and <b>23</b> are investigated against OVCAR-3 and HeLa, using LLC-MK2 and <i>cis</i>-Pt as references. <i>in silico</i> and spectral studies were analyzed for the selected compounds. <b>Results:</b> Compounds <b>20</b> and <b>23</b> at 100 ns were the most potent compounds, so molecular dynamics studies were performed. <b>Conclusion:</b> Compound <b>23</b> was the most active toward the HeLa cervical cell line, and compound <b>20</b> was the most active toward the Ovcar-3 cell line. The research study was carried out in our laboratory as a continuous work for heterocyclization reactions. The article represented newly synthesized compounds of indan-1,3-dione derivatives. The compounds underwent investigation against different anticancer cell lines, molecular docking, density functional theory, molecular dynamics and pharmacokinetic studies. Spectral data were carried out to illustrate the structure of the new series.