广粪蚊气味结合蛋白CfusOBP1的同源建模与分子对接OA

[Objective]The study aimed to unveil the recognition mechanism of odorant binding protein CfusOBP1 from Coboldia fus-cipes with edible mushroom volatiles and insecticides,this study provided molecular targets and lead compound options for the devel-opment of green control strategies based on olfactory regulation.[Method]The 3D structure of CfusOBP1 was constructed by homolo-gous modeling using Swiss-Model software,to evaluate the conformational rationality of the protein model using ERRAT,Verify 3D and Procheck tools in the SAVES v6.1 online server.Then molecular docking of CfusOBP1 with 25 edible mushroom volatiles and 6 insecticides was performed using AutoDock software.[Result]Model quality evaluation showed that 91.70%of the amino acid resi-dues in the Ramachandran plot were located in the optimum regions,with a Verify 3D score of 82.93%and an ERRAT value of 91%,indicating good model reliability.Molecular docking results revealed that among the 31 tested ligands,28 ligands(22 edible mushroom volatiles and 6 insecticides)were effectively bound to CfusOBP1,with binding energy ranging from-40.84 to-18.70 kJ•mol-1.The binding affinity of cyclic ligands(18 compounds)was generally significantly superior to that of chain ligands(10 com-pounds)(P<0.01).λ-cyhalothrin exhibited the lowest binding energy(-40.84 kJ•mol-1),followed by β-cypermethrin(-37.78 kJ•mol-1),matrine(-34.64 kJ•mol-1),cedrol(-34.14 kJ•mol-1),and α-cedrene(-33.43 kJ•mol-1).Key residues PHE122 and TRP113 constituted the core of the binding pocket via hydrogen bonds and hydrophobic interactions,whereas 1,2-di-ethylbenzene,decanal and hentriacontane failed to establish stable conformations due to their larger molecular sizes or the absence of key functional groups.[Conclusion]CfusOBP1 can bind multiple volatiles from edible mushroom and insecticides,suggesting its du-al function in host location and pesticide perception.