https://orcid.org/0000-0002-8562-4749
Abstract
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.
GRAPHICAL ABSTRACT
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.
Supplemental material
Supplementary data for this article can be accessed at https://doi.org/10.1080/17568919.2024.2351350
Acknowledgments
The authors extend their appreciation to Taif University, Saudi Arabia, for supporting this work through project number TU-DSPP-2024-19.
Author contributions
Conceptualization, MGA; methodology, WS Shehab; software, MH Abdellattif; validation MAH; formal analysis, AF El-Farargy, MS Elgendy; investigation, FA Ramadan; resources, MS Elgendy; data curation, FA Ramadan; writing—original draft preparation, WS Shehab, AF El-Farargy; writing—review and editing, MH Abdellattif; visualization, MAH; supervision, MG Assy; project administration, MG Assy; funding acquisition, MS Elgendy, MAH. All authors have read and agreed to the published version of the manuscript.
Financial disclosure
The research was funded by Taif University Saudi Arabia, project number TU-DSPP-2024-19. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.
Competing interests disclosure
The authors have no competing interests or relevant affiliations with any organization or entity with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.
Writing disclosure
No writing assistance was utilized in the production of this manuscript.
Data availability statement
The datasets generated during and/or analyzed during the current study are available from the corresponding author upon reasonable request.