title: 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 (-)-α-pinene and (-)-β-pinene were above 10 mM. And the maximum noncytotoxic concentrations (TD₀) of (-)-α-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 (-)-α-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 (-)-α-pinene and (-)-β-pinene possess anti-IBV properties, and therefore are a potential source of anti-IBV ingredients for the pharmaceutical industry.
authors.affiliation: Key Laboratory of Forest Plant Ecology, Ministry of Education, Northeast Forestry University, Harbin 150040, China.
authors.forename: Zhiwei
authors.initials: Z
authors.lastname: Yang
authors.forename: Nan
authors.initials: N
authors.lastname: Wu
authors.forename: Yuangang
authors.initials: Y
authors.lastname: Zu
authors.forename: Yujie
authors.initials: Y
authors.lastname: Fu
mesh_terms: D000818:Animals; D000998:Antiviral Agents / Q000494:pharmacology; D000081008:Bicyclic Monoterpenes; D001643:Bridged Bicyclo Compounds / Q000737:chemistry / Q000494:pharmacology*; D002522:Chlorocebus aethiops; D001351:Infectious bronchitis virus / Q000737:chemistry / Q000187:drug effects*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D039821:Monoterpenes / Q000737:chemistry / Q000494:pharmacology*; D019590:Nucleocapsid Proteins / Q000737:chemistry / Q000378:metabolism*; D010936:Plant Extracts / Q000737:chemistry; D011487:Protein Conformation; D012254:Ribavirin / Q000494:pharmacology; D014709:Vero Cells
chemical_list: D000998:Antiviral Agents; D000081008:Bicyclic Monoterpenes; D001643:Bridged Bicyclo Compounds; D039821:Monoterpenes; D019590:Nucleocapsid Proteins; D010936:Plant Extracts; D012254:Ribavirin; C010789:beta-pinene; C005451:alpha-pinene