The Quantitative Structure-Activity Relationship Studies of Some Sildenafil Derivatives as Potential PDE5 Inhibitors

In view of obtaining the potential inhibitory compounds quantitative structure–activity relationship (QSAR) analysis was conducted to investigate the quantitative effect of structural properties of 36 analogs of sildenafil on their PDE5 inhibitory activity. Molecular modeling and QSAR analysis were performed to find the quantitative effects of the molecular structure of the molecules on their inhibitory activity. QSAR as one of the most important areas in computational chemistry gives information that is useful for drug design and medicinal chemistry. In QSAR analysis, different electronic, topologic, functional groups and physicochemical descriptors were calculated for each molecule and an eight parametric equation was found between the pIC50 and Rww, X4A, Heat of Formation, PW2, piID, X3A, logP and nCq of the molecules.