New adipate esters from Cunninghamella echinulata: isolation, identification, biosynthesis and in silico prediction of potential opioid/anti-opioid and antidiabetic activities.

Metabolites of the fungus Cunninghamella echinulata NRRL 1382 were investigated under the effect of fusidic acid (1) feeding. In addition to ergosterol (2) which is a fungal sterol, two novel adipate esters (3, 4) were isolated, and their structures were fully investigated using various spectroscopic analyses, including 1 D, 2 D NMR and HRESIMS. In silico biological target prediction and molecular docking investigation revealed a potential agonist/antagonist activity for compound 3 by binding to µ opioid receptor and antidiabetic effect by aldose reductase inhibitory activity for compound 4. [ABSTRACT FROM AUTHOR]