Comparative anti-infectious bronchitis virus (IBV) activity of (-)-pinene: Effect on nucleocapsid (N) protein

Abstract

In the present study, anti-IBV (infectious bronchitis virus) activities of (-)- pinenes were studied by MTT assay, as well as docking and molecular dynamic (MD) simulations. The CC50 values of (-)-a-pinene and (-)-β-pinene were above 10 mM. And the maximum noncytotoxic concentrations (TD0) of (-)-a-pinene and (-)-β-pinene were determined as 7.88 ± 0.06 and 6.09 ± 0.31 mM, respectively. The two compounds were found to inhibit IBV with an IC50 of 0.98 ± 0.25 and 1.32 ± 0.11 mM. The MTT assay showed that the inhibitions of (-)-pinenes against IBV appear to occur moderately before entering the cell but are much stronger occur after penetration of the virus into the cell. Molecular simulations indicated that (-)-a-pinene and (-)-β-pinene specifically interact with the active site which is located at the N terminus of phosphorylated nucleocapsid (N) protein, with the former being more potent than the latter. The binding energies of them are -36.83 and -35.59 kcal mol-1, respectively. Results presented here may suggest that (-)-a- pinene and (-)-β-pinene possess anti-IBV properties, and therefore are a potential source of anti-IBV ingredients for the pharmaceutical industry. © 2011.