ci9b00443_si_001.pdf (813.5 kB)
Exploring Chemical and Biological Space of Terpenoids
journal contribution
posted on 2019-08-21, 09:29 authored by Tao Zeng, Zhihong Liu, Huawei Liu, Wengan He, Xiaowen Tang, Liwei Xie, Ruibo WuTerpenoids represent the largest
family of natural products (NPs)
with dramatically chemical and structural diversity, which makes terpenoids
the important compound resources of drug discovery. However, comprehensive
understanding on the structure–function features for terpenoid
NPs is limited. In this work, we have systematically explored the
chemical and biological space of terpenoid NPs, including their distribution,
physicochemical properties, scaffold features, and functional applications,
by utilizing various cheminformatics and bioinformatics approaches.
We have not only confirmed that terpenoid NPs have good drug-likeness
and great potential for drug discovery but, more importantly, illuminated
the uniqueness of cyclic scaffold diversity in different species (plants,
fungi, bacteria, and animals) and the specificity of biological function
for the dominant fused-ring scaffolds of terpenoids. The present work
supplies a valuable reference for identifying the new structure and
unknown function of terpenoid NPs.