The structural complexity of coral diterpenoids challenges the chemical synthesis
and SAR studies. This promotes a systematic study on the metabolites concerning their
chemistry and bioactivity, leading to the isolation and structural elucidation of
different kinds of diterpenoids. Their absolute configurations were determined by
a combination of TDDFT/CD calculation and chemical methods. Potent tumor cell growth
inhibitory and PTP1B inhibitory activities of these metabolites were observed and
their SARs were studies. To understand the mechanism of the bioactivities, a computational
method was employed to investigate the binding mode of the diterpenoids with PTP1B
enzyme and the possible targets involved in cancer processes, respectively.
