Phosphodiesterase-1 inhibitory potential of several natural products by molecular docking approach

Abstract Natural products of herbal origin are well-known to exhibit diverse biological activities. In the present study, a number of natural compounds of plant origin; luteolin 5- O-β -glucoside ( 1 ), methyl rosmarinate ( 2 ), apigenin ( 3 ), vicenin 2 ( 4 ), lithospermic acid ( 5 ), soyasaponin II ( 6 ), and rubiadin 3- O-β -primeveroside ( 7 ) were tested at 0.5 mM using ELISA microtiter assay against phosphodiesterase-1 (PDE-1), which plays role in smooth muscle activity and inflammation. Among the tested compounds, luteolin 5- O-β -glucoside ( 1 ) (IC 50  = 125.01 ± 1.24 μM), apigenin ( 3 ) (IC 50  = 62.50 ± 1.56 μM), and rubiadin 3- O-β -primeveroside ( 7 ) (IC 50  = 93.75 ± 2.50 μM) displayed a strong inhibition as compared to the reference (EDTA, IC 50  = 270.11 ± 2.65 μM). Besides, the active three compounds (1, 3, and 7) were proceeded to molecular docking experiments using two docking softwares (Autodock Vina and i-GEMDOCK) and showed clear interactions with active gorge of the enzyme through hydrogen bondings as well as hydrophobic contacts.