Design, Synthesis, and Docking Study of Quinine‐9‐Triazolyl Conjugates

Abstract

AbstractTo develop a better chemotherapeutically potential candidate for lung cancer treatment and cure with repurposed motifs, quinine has been linked with biocompatible CuAAC‐inspired regioselective 1,2,3‐triazole linker and a series of ten novel 1,2,3‐triazolyl‐9‐quinine conjugates have been developed by utilizing click conjugation of glycosyl ether alkynes with 9‐epi‐9‐azido‐9‐deoxy‐quinine under standard click conditions. In parallel, the docking study indicated that the resulting conjugates have an overall appreciable interaction with ALK‐5 macromolecules. Moreover, the mannose‐triazolyl conjugate exhibited the highest binding interactions of −7.6 kcal/mol with H‐bond interaction with the targeted macromolecular system and indicate the hope for future trials for anti‐lung cancer candidates.