The research and development of calixarenes, cyclodextrins and fullerenes, which constitute the major classes of supramolecular organic host compounds, have been quite rapidly developing, increasingly active and newly rising highlight interdisciplinary fields. Numerous efforts have been directed toward such molecules as new platforms for anti- HIV drug design. This work briefly reviewed the recent development of calixarenes, cyclodextrins and fullerenes as new chemical entities of distinct anti-HIV activities. It is hoped that this review will serve as a stimulant for new thoughts in the quest for rational designs of more active and less toxic biological molecules as anti-HIV drugs.