Abstract
To prospect an isozyme-specific, effective inhibitor against the physiologically-crucial enzyme phosphodiesterase 1 (PDE1), phytochemicals from
galls were screened. The chloroform fraction of gall extract was subjected to column chromatographic which led to the isolation of compound
, elucidated to be 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4
-chromen-4-one (a flavone).
and in silico PDE1 inhibitory activity of the compound
was investigated. EDTA, a known PDE1 inhibitor, was used as the reference. The flavone exhibited
attenuation towards snake venom PDE1. IC
response was superior to the standard chelator. An in silico molecular docking study was carried out using 3D structure of PDE1 to study the binding interactions of compound
The docking study predicted that flavone had a lower binding affinity (-7.6 kcal/mol) and total energy (-95 kcal/mol) score compared to EDTA. The minimal energy associated with the ligand-protein complex implied that isolated compound 1 can serve as a therapeutic agent against PDE1 enzyme-provoked ailments like asthma, hypertension, schizophrenia, and erectile dysfunction.