蜂巢小甲虫气味结合蛋白OBP3的分子对接

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中图分类号：Q966 文献标识码：A

DOI： 10. 13718/j. cnki. xdzk. 2025. 07. 007

The Molecular Docking of Odorant Binding Protein OBP3 from the Small Hive Beetle，Aethina tumida

NIE Jiating， LIU Derong， WANG Chao， LIU Zhao College of Plant Protection，Southwest University，Chongqing 400715，China

Abstract：This study focused on the odorant binding proteins（OBPs） specifically expressed in the antennae of the small hive beetle，Aethina tumida，and employed molecular docking technology to screen for host volatiles that regulate the olfactory behavior of insects. Firstly，homology modeling was performed using Swis-Model software， followed by anevaluation of theconformational validityof the protein model using Procheck，Verify 3D，and ERRAT.Finall，AutoDock software was utilized for the molecular docking of OBP3 with the identified volatiles.

The results indicated that in the Ramachandran plot，over 90% of the amino acids were situated in the most favorable region，the Verify 3D score exceeded O.8，and the ERRAT value reached 98.2% ，demonstrating that the obtained three-dimensional model possessed reliable stereochemical parameters.Molecular docking revealed that five host volatiles，which exert behavioral regulatory effctson thesmallhive betle，could all bind to the hydrophobic binding cavityof OBP3 through hydrophobic interactions.Among these，（Z，Z， Z）-9，12，15-octadecatrienoic acid ethyl ester and hexadecanoic acid ethyl ester，which are attractive to small hive betle，exhibited binding energies of -6.34kcal/mol and ，respectively. In contrast， tetracosane， （Z）-9-octadecenamide，and 5-methyl-2-phenyl-1H-indole，which are the repellant of small hive beetle， displayed binding energies of -5.70kcal/mol ， -5.53kcal/mol ，and -6.80kcal/mol ，respectively. By employing the molecular docking method and comparing the binding affinities of host volatiles to OBP3，it is possible to eficiently and extensively screen for volatiles with potential regulatory effects on the olfactory behavior of the small hive beetle.

Key Words： Aethina tumida ； volatiles； homology modeling;molecular docking； olfactory recognition

蜂巢小甲虫（Aethina tumida）属于鞘翅目露尾甲科，是一种重要的人侵害虫，对蜂产业的可持续发展带来重大威胁，同时也对水果产业造成显著的经济损失。（剩余12636字）