Water Mediated Synthesis and Anticancer Evaluation of Oxindole-embedded Chalcone Hybrids: Insights from Computational Studies and A549 Cell Line Assay

This study presents a novel water-mediated synthesis method for oxindole functionalized chalcone derivatives, which have various therapeutic applications, particularly in cancer treatment. The newly synthesized compounds were evaluated in vitro against the A549 and MDA-MB-231 cell lines, revealing that compounds 3d, 3g, 3a, and 3c were the most effective at targeting A549 lung cancer cells, with IC50 values ranging from 8.85 to 13.87 μM. Additionally, docking experiments were conducted to investigate the affinities and interactions of these derivatives with the 6NEC protein, a key player in cancer pathways, to better understand their potential molecular mechanisms of action. Molecular dynamics simulations illustrated conformational changes during biomolecular interactions and confirmed that the compounds maintain structural stability, as indicated by Root Mean Square Deviation (RMSD) values consistently below 2Å. Furthermore, computational studies have validated the structural stability and mode of action of these substances, highlighting their potential for further development as cancer therapeutics.