On three-dimensional holographic vector of atomic interaction field analysis for influenza neuraminidase inhibitors.

Influenza is a major respiratory infection associated with significant morbidity in the general population and mortality in elderly and high-risk patients. It is an RNA virus that contains two major surface glycoproteins, neuraminidase and hemagglutinin. These proteins are essential for infection. Neuraminidase has been found to be a potential target to control influenza virus. Here, we have developed three-dimensional holographic vector of atomic interaction field analysis as a new method of quantitative structure–activity relationships for different sets of compounds to understand chemical–biological interactions governing their activities toward influenza neuraminidase. Good results, R = 0.885, SD = 0.848, RCV = 0.858 (the maximum) and SDCV = 0.934 (the minimum), showed that holographic vector of atomic interaction field analysis can be applicable to molecular structural characterization and biological activity prediction and quantitative structure–activity relationship model had favorable stability and prediction capability.