摘要
[目的]本文旨在利用分子对接技术研究烟草甲气味结合蛋白与驱避配体的分子对接,以研发烟草甲新型驱避剂。[方法]利用AlphaFold2软件预测11个烟草甲气味结合蛋白(LserOBP)的三维结构,并以11个LserOBP为受体和文献报道的对烟草甲具有驱避作用的14种分子为配体,利用Autodock Vina软件进行分子对接研究。[结果]通过AlphaFold2构建的11个LserOBP的三维结构中,LserOBP2、LserOBP4、LserOBP5、LserOBP6、LserOBP8和LserOBP9与配体芦丁的结合位点位于α-螺旋形成的疏水腔中,与其他物种已解析出的OBP和配体间的结合位点相似。LserOBP1、LserOBP3、LserOBP5、LserOBP6和LserOBP8与茴香烯、对甲基苯异丙醇、3-蒈烯、肉桂酸甲酯、肉桂酸乙酯、避蚊胺、乙酸松油酯和芦丁均有较好的结合能力,这几种化合物具有开发为新型烟草甲驱避剂的应用前景。LserOBP与配体的结合能力可能与LserOBP的三维结构、配体的相对分子质量和其所含有的官能团有关。在一定的范围内,LserOBP与相对分子质量较大的配体结合能力更强。LserOBP可以与配体间形成疏水相互作用力、氢键、盐桥、π-π堆积和π-阳离子堆积,其中起主要作用的是疏水相互作用力和氢键,且苯丙氨酸、酪氨酸、异亮氨酸、亮氨酸、缬氨酸、色氨酸、赖氨酸和丙氨酸可能在LserOBP行使识别、结合气味分子中发挥着重要作用。[结论]利用分子对接技术明确了烟草甲11个气味结合蛋白和14个驱避气味分子的相互作用关系,为开发烟草甲新型驱避剂奠定了基础。
[Objectives]The purpose of this research was to study the novel cigarette beetle repellents.[Methods]The three-dimensional(3D)structures of 11 odorant-binding proteins(LserOBP)of Lasioderma serricorne were predicted by using the AlphaFold2 software,and molecular docking was conducted using Autodock Vina software with 11 LserOBP as receptors and 14 plant-derived molecules with repellent effects on cigarette beetle as ligands.[Results]The binding sites of LserOBP2,LserOBP4,LserOBP5,LserOBP6,LserOBP8 and LserOBP9 to rutin were located in the hydrophobic cavity formed by theα-helixs in the 3D structures of the 11 LserOBP,which were alike to those of the OBP and ligands that had been studied in other species.LserOBP1,LserOBP3,LserOBP5,LserOBP6 and LserOBP8 had good binding ability to trans-anethole,2-(4-methylphenyl)propan-2-ol,3-carene,methyl cinnamate,ethyl cinnamate,diethyltoluamide(DEET),terpinyl acetate and rutin,and these compounds had application prospects as the components of the novel cigarette beetle repellents.The binding ability of LserOBP to ligands might be related to the 3D structure of LserOBP,the relative molecular mass of ligand and the functional groups of them.Within a certain range,LserOBP had a stronger binding ability to ligands with larger relative molecular mass.LserOBP could form hydrophobic interactions,hydrogen bonds,salt bridges,π-πstacking andπ-cation stacking with ligands,among which the main roles were hydrophobic interactions and hydrogen bonds.And phenylalanine,tyrosine,isoleucine,leucine,valine,tryptophan,lysine and alanine might play a role in LserOBP binding odor molecules.[Conclusions]The molecular docking technique was used to clarify the interactions between 11 odorant-binding proteins of L.serricorne and 14 repellent odor molecules,laying the foundation for the development of new repellents for cigarette beetle.
作者
常延斌
王桂瑶
奚家勤
杨萌萌
郭建华
李玉娥
梁伟
宋纪真
CHANG Yanbin;WANG Guiyao;XI Jiaqin;YANG Mengmeng;GUO Jianhua;LI Yu’e;LIANG Wei;SONG Jizhen(Zhengzhou Tobacco Research of China National Tobacco Corporation,Zhengzhou 450001,China;Jilin Tobacco Industrial Co.Ltd.,Yanji 133001,China;China Tobacco Guangxi Industrial Co.Ltd.,Nanning 530000,China)
出处
《南京农业大学学报》
CAS
CSCD
北大核心
2023年第4期688-697,共10页
Journal of Nanjing Agricultural University
基金
河南省自然科学基金资助项目(212300410313)
吉林烟草工业有限责任公司科技项目(D2019102)
广西中烟工业有限责任公司科技项目(122021DG0290)。
