Identification of Potential Nematicidal Compounds against the Pine Wood Nematode Bursaphelenchus xylophilus through an In Silico Approach

摘要

Bursaphelenchus xylophilus is a destructive phytophagous nematode that mainly infects pine species and causes pine wilt disease (PWD). PWD is one of the most devastating diseases that has damaged the pine forests of eastern Asia and Portugal for the last four decades. B. xylophilus infects healthy pine trees through Monochamus beetles and its subsequent proliferation results in destruction of the infected pine trees. The poor water solubility and high cost of currently used trunk-injected chemicals such as avermectin and abamectin for the prevention of PWD are major concerns. Thus, for the identification of new compounds targeting the different targets, five proteins including cathepsin L-like cystein proteinase, peroxiredoxins, hsp90, venome allergen protein and tubulin that are known to be important for development and pathogenicity of B. xylophilus were selected. The compounds were virtually screened against five proposed targets through molecular docking into hypothetical binding sites located in a homology-built protein model. Of the fifteen nematicides screened, amocarzine, mebendazole and flubendazole were judged to bind best. For these best docked compounds, structural and electronic properties were calculated through density functional theory studies. The results emphasize that these compounds could be potential lead compounds that can be further developed into nematicidal chemical against B. xylophilus. However, further studies are required to ascertain the nematicidal activity of these compounds against phytophagous nematode.