Docking and 3D-QSAR studies of influenza neuraminidase inhibitors using three-dimensional holographic vector of atomic interaction field analysis

Surflex-Dock is employed to investigate interactions between neuraminidase inhibitors (NIs) and neuraminidase (NA), which illuminate that carboxyl group, amino (guanidino) group, amide group, hydroxy group are crucial. Hydrogen bonds and hydrophobic interactions impact on activities of NIs. There is a strong correlation between binding affinity and pIC50, with r = 0.813. We have developed three-dimensional holographic vector of atomic interaction field analysis (HoVAIFA) as a new method of 3D-QSAR to understand chemical–biological interactions. Good results, R2 = 0.789 and R2cv = 0.732, show that HoVAIFA can be applicable to molecular structural characterization and bioactivity prediction. Electrostatic, steric and hydrophobic interactions affect activities of NIs. HoVAIFA and docking results are corresponding, which illustrates that HoVAIFA is an effective methodology for characterization of complex interactions of drug molecules.

Graphical abstractCorrelation plot of experimental and calculated pEC50 elucidates that almost all samples are uniformly distributed in a straight line around 45° origin. 3D-HoVAIF can illustrate structural feature of compounds.Figure optionsDownload full-size imageDownload as PowerPoint slide