(FDB008615, FDB010251) identified from docking studies were further analyzed
for binding using molecular simulation studies [200]. Flavone- and chalcone-based
inhibitors bind favorably at the active site of protease. Acridone and xanthone
prefer to bind an alternative site (the tunnel-like pocket) understood from blind
docking. Flexible docking, MD simulation, and binding free energy calculations
confirm that acridone and flavone show favorable binding suggesting that these two
compounds will have synergistic inhibitory activity against the proteolytic activity
of NS2B/NS3pro (Fig. 6a, b). Binding studies for the dual inhibition sites have not
been reported so far [201].
Fig. 5 a ZINC00754341, b ZINC00754234
Fig. 6 a GHMS. b Oleic acid
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