Computational and experimental studies of 4-thiazolidinone-cyclopropyl hybrid

Abstract Thiazolidi-4-one is a significant pharmacophore and has been known to exhibit a diverse range of biological activities for a long time. A new compound ( 6 ), thiazolidi-4-one was synthesized and characterized by spectroscopic techniques and X-ray single crystal structure. The stereochemistry of compound ( 6 ) was determined theoretically (DFT level) and experimentally (single crsytal X-ray structure) both. The DNA binding ability of the compound 6 has been assessed as using UV–Visible absorption studies and docking studies, MTT-assay study on MCF-7 cell line revealed non-toxic nature of the compound ( 6 ) in the concentration range 10–320 μM.