Computational Insights into the Inhibition of Influenza Viruses by Rupestonic Acid Derivatives: Pharmacophore Modeling, 3D-QSAR, CoMFA and COMSIA Studies
2015
The pharmacophore modeling and 3D-QSAR studies were performed on a series of
amino alkyl rupestonates (Rupestonic Acid) derivatives reported for H1N1, H3N2 and Influenza B
virus, NA inhibition. In order to improve the efficacy of amino alkyl rupestonates derivatives, a
four point pharmacophore model with one acceptor and three hydrophobic regions was developed.
Furthermore, the 3D-QSAR model was generated based on the pharmacophore hypothesis
(AHHH) for each subtype. The hypothesis was more significant with R 2 =0.9204, Q 2 =0.917 for
H1N1, R 2 =0.8911, Q 2 =0.8905 for H3N2 and R 2 =0.8385, Q 2 =0.7043 for Influenza B virus. The
3D-QSAR results provided an invaluable insight into structure activity correlation and it was
shown that the hydrophobic regions were crucial for inhibitory activity. CoMFA and COMSIA
validation had been done by leave one out and no validation methods.
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