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Molecules 2018, 23(7), 1828; https://doi.org/10.3390/molecules23071828

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

1
Department of Biotechnology, College of Life and Applied Sciences, Yeungnam University, Gyeongsan 38541, Korea
2
Division of Forest Insect Pests and Diseases, National Institute of Forest Science, Seoul 02455, Korea
*
Author to whom correspondence should be addressed.
Academic Editor: Paula Gomes
Received: 7 June 2018 / Revised: 18 July 2018 / Accepted: 18 July 2018 / Published: 23 July 2018
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Abstract

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. View Full-Text
Keywords: Bursaphelenchus xylophilus; pine wood nematode; nematicidal compounds; amocarzine; flubendazole; molecular docking; density functional theory Bursaphelenchus xylophilus; pine wood nematode; nematicidal compounds; amocarzine; flubendazole; molecular docking; density functional theory
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Shanmugam, G.; Lee, S.K.; Jeon, J. Identification of Potential Nematicidal Compounds against the Pine Wood Nematode, Bursaphelenchus xylophilus through an In Silico Approach. Molecules 2018, 23, 1828.

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