Solvent-free synthesis of cytisine-thienopyrimidinone conjugates via transannulation of 1H-tetrazoles: Crystal and molecular structure, docking studies and screening for anticancer activity

Abstract

For the first time, natural product Cytisine was successfully used as a reagent for thermal-activated transannulation of 1H-tetrazoles and a series of cytisine-thienopyrimidinone conjugates were obtained in high yields (85-95%). Structures of conjugates were analysed by 1H and 13C NMR. Moreover, the structure of compound 3c was also proven by a single crystal X-ray diffraction analysis and intermolecular interactions were studied by the Hirshfeld surface analysis. The molecular docking studies and primary anticancer activity screening of selected synthesised conjugates have been performed.