Biotransformation of papaverine and in silico docking studies of the metabolites on human phosphodiesterase 10a

The metabolism of papaverine, the opium benzylisoquinoline alkaloid, with Aspergillus niger NRRL 322, Beauveria bassiana 22864, Cunninghamella echinulate ATCC 18968 and 1382 has resulted in O-demethylation, O-methylglucosylation N-oxidation products. Two new metabolites (4″-O-methyl-β-D-glucopyranosyl) 4′-demethyl papaverine 6-demethyl (Metabolites 5 6) together 4′-O-demethylated (Metabolite 1), 3′-O-demethylated 2), 6-O-demethylated 3) N-oxide 4) were isolated. structure elucidation was based primarily on 1D, 2D-NMR analyses HRMS. These results consistent previous plant cell transformation studies isopapaverine microbial papaveraldine. In silico docking using crystals human phosphodiesterase 10a (hPDE10a) revealed that compounds 4, 1, 6, 3, possess better scores binding poses favorable interactions than native ligand papaverine.