Synthesis, Computational studies, DNA-binding and cytotoxicity of 4-Thiazolidonone-cyclopropyl hybrid

Abstract A derivative of 4-Thiazolidinone derivative endowing cyclopropyl ring substituted at 3-nitrogen positioned was synthesized that was further evaluated against cancerous cell lines MCF-7. The structure of synthesized compound (6) was well characterized by different spectral techniques such as FT-IR, UV-Visible, 1H-NMR, 13C-NMR and mass spectrophotometer. X-ray single crystal structure and Computational study (DFT) study revealed that compound (6) adopted (2Z, 5Z)-configuration. Preliminary In vitro study suggested that compound (6) displayed moderate activity bearing IC50(161.0 μM). The DNA binding studies (Ct-DNA) with compound (6) was performed. The study suggested that bound with DNA exhibiting binding constant Kb = 3.3 x 104 LMol-1). Furthermore, the binding study was complemented by Molecular docking possessingDNA binding studies (Ct-DNA) were performed. Final compound (6) exhibited moderate cytotoxicity effect (IC50 = 161.0 μM) and DNA binding ability (Kb = 3.3 x 104 LMol-1). The experimental findings were completed by molecular docking study.