Background: Some species of Cordyceps sensu lato are famous Chinese herbs with
significant biological activities, often used as edible food and traditional medicine in China.
Cordyceps represents the largest entomopathogenic group of fungi, including 40 genera and 1339
species in three families and incertae sedis of Hypocreales.
Objective: Most of the Cordyceps-derivatives have been approved clinically for the treatment of
various diseases such as diabetes, cancers, inflammation, cardiovascular, renal and neurological
disorders and are used worldwide as supplements and herbal drugs, but there is still need for
highly efficient Cordyceps-derived drugs for fatal diseases with approval of the U.S. Food and
Methods: Computer-aided drug design concepts could improve the discovery of putative Cordyceps-
derived medicine within less time and low budget. The integration of computer-aided drug
design methods with experimental validation has contributed to the successful discovery of novel
Results: This review focused on modern taxonomy, active metabolites, and modern drug design
techniques that could accelerate conventional drug design and discovery of Cordyceps s. l. Successful
application of computer-aided drug design methods in Cordyceps research has been discussed.
Conclusion: It has been concluded that computer-aided drug design techniques could influence the
multiple target-focused drug design, because each metabolite of Cordyceps has shown significant
activities for the various diseases with very few or no side effects.