Molecular Modelling and Antipoliovirus Activity of Some Isoquinoline Alkaloids

In an attempt to understand the antipoliovirus activity of some isoquinoline alkaloids, a molecular modelling survey was performed. The antipoliovirus activity of various aporphines is related to the structural features induced by the C1 and C2 isoquinoline substituents. In this work, the unexpected activity of two methylenedioxy derivatives, as well as the distinct activity of two benzylisoquinolines, secoderivatives of aporphines, are explained using field fit techniques. The results suggest that the 10-methoxy substituent linked to the tetrahydronaphthalene moiety of aporphines is also of importance for their antipoliovirus activity.