Design, synthesis and anticancer evaluation of novel hydrazide-2-oxindole analogues as GSK-3β kinase inhibitors
Ashok Madarakhandi, Sujeet Kumar, Nishith Teraiya, Dominique Schols, Soujanya J. Vastrad, P Shyamjith, Bibha Choudhary, Arzoo Rai, Subhas S. Karki · RSC Advances · 2025
). Furthermore, the higher stability in molecular dynamics simulations validated the docking approach and indicated anti-cancer effects by inhibiting GSK-3β. In addition, the density functional theory analysis identified electronic distribution in compounds, which was correlated to the findings of docking and molecular dynamic simulation on their participation in polar and lipophilic interactions with kinase. Moreover, the compounds meet the drug-likeness criteria, suggesting they could be candidates for the development of drugs against cancer that target GSK-3β.