南瓜实蝇气味结合蛋白和4种小分子配体的分子对接

Molecular Docking of Odorant Binding Proteins of Bactrocera tau with Four Ligands

为研究南瓜实蝇的植物源干扰剂提供数据和筛选出与南瓜实蝇OBPs可能结合的小分子配体,本文采用南瓜实蝇OBP2、OBP8、OBP9的氨基酸序列和十七烷、十八烯、D-香茅醇、D-柠檬烯4种小分子物质为材料,进行了同源建模和分子对接。结果表明,D-香茅醇与OBP2、OBP8、OBP9对接效果最好;十七烷与OBP8、OBP9对接效果较好;D-柠檬烯仅与OBP2有较好对接效果;而十八烯与3个南瓜实蝇OBP对接效果均较差。因此D-香茅醇、十七烷和D-柠檬烯可作为南瓜实蝇田间防治的昆虫行为干扰剂备选材料。

In order to provide some data for control on Bactrocera tau and screen some ligands better combined with OBPs of Bactrocera tau,amino acid sequence of OBP2,OBP8,OBP9 in Bactrocera tau and four ligands(heptadecane,octadecene,D-citronellol,D-limonene)as materials were researched by homologous modeling and molecular docking.The results showed that D-citronellol had the best docking effect with OBP2,OBP8 and OBP9,heptadecane had good docking effect with OBP8 and OBP9,D-limonene had best docking effect with OBP2,and octadecene had poor docking effect with OBP2,OBP8 and OBP9.Therefore,D-citronellol,heptadecane and D-limonene may be used as candidate materials of attractants or repellents for control on Bactrocera tau in field.