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The polyrotaxanes for drug/gene delivery were developed in recent two decades and there is a long way to go. Currently, most of the researches highlighted the fundamental aspects of the design of carrier architectures and in vitro studies. The preliminary success of the in vivo investigations of the polyrotaxanes for drug delivey has evoked more and more solicitudes to biomaterials scientists and pharmacists due to its great potential significance in cancer therapy. On the basis of current researches, more in vivo researches should be raised concerns in the coming ten years, after all, more in vivo optimistic anti-cancer results are the propulsers to push the polyrotaxanes for clinic applications.