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基于GABA受体的药物设计巨修练武汉工程大学2022/11/11基于GABA受体的药物设计巨修练武汉工程大学2022/11/1GABA(g-aminobutyricacid)2022/11/11GABA(g-aminobutyricacid)2022/2

ModelofGABAReceptor2022/11/11

ModelofGABAReceptor2022/113

Cl-ModelofCl-Channel2022/11/11

Cl-ModelofCl-Channel24PolychloratedCyclanes

2022/11/11PolychloratedCyclanes2022/115PicrodendrinHomologues2022/11/11PicrodendrinHomologues2022/116Phenylpyrazoles2022/11/11Phenylpyrazoles2022/11/107Trioxabicyclooctanes2022/11/11Trioxabicyclooctanes2022/11/108ButylbenzoatesModificationofGABAAntagonists

2022/11/11ButylbenzoatesModificationof9[3H]EBOB2022/11/11[3H]EBOB2022/11/1010Inhibitionof[3H]EBOBBindingLC50rat=1.41mM,LC50fly=2.90mM2022/11/11Inhibitionof[3H]EBOBBinding11BicyclicGABAAntagonists2022/11/11BicyclicGABAAntagonists2022/12NematocidalActivityLD50=24.7mM

2022/11/11NematocidalActivity2022/11/1013LC50rat/LC50housefly=2360nM/45nM=52(invitro）Compound15LD50housefly=0.04mg/fly（invivo）2022/11/11LC50rat/LC50housefly=236142022/11/112022/11/1015PresumptionofBindingSites2022/11/11PresumptionofBindingSites2016PresumptionofBindingSitesEBOB2022/11/11PresumptionofBindingSitesEB17PossibleInteractionofGABAAntagonistswithTheirBindingSites2022/11/11PossibleInteractionofGABAA18Compound142022/11/11Compound142022/11/1019LowestEnergyConformationofCompound142022/11/11LowestEnergyConformationof20AlignmentofTheTrainingSet

2022/11/11AlignmentofTheTrainingSet21PharmacophoreMapofHouseflyGABAReceptor2022/11/11PharmacophoreMapofHousefly22PharmacophoreMapofRatGABAReceptor2022/11/11PharmacophoreMapofRatGABA23HouseflyRatComparisonofHouseflyandRatGABAReceptors

2022/11/11HouseflyRatComparisonofHouse24GABAreceptorisoneoftheimportanttargetfordevelopinginsecticides.Electrophysiological,biochemical,andpharmacologicalstudieshaveindicatedthatanumberofdifferencesexistbetweeninsectandvertebrateGABAreceptors.Exploringsuchdifferencesby3DQSARmaydevelopsaferinsecticide.Summary2022/11/11Summary2022/11/1025欢迎合作，共同发展。本实验室可提供SYBYL6.92软件包2022/11/11欢迎合作，共同发展。本实验室可提供SYBYL6.92软件包26THANKS！2022/11/11THANKS！2022/11/1027基于GABA受体的药物设计巨修练武汉工程大学2022/11/11基于GABA受体的药物设计巨修练武汉工程大学2022/11/28GABA(g-aminobutyricacid)2022/11/11GABA(g-aminobutyricacid)2022/29

ModelofGABAReceptor2022/11/11

ModelofGABAReceptor2022/1130

Cl-ModelofCl-Channel2022/11/11

Cl-ModelofCl-Channel231PolychloratedCyclanes

2022/11/11PolychloratedCyclanes2022/1132PicrodendrinHomologues2022/11/11PicrodendrinHomologues2022/1133Phenylpyrazoles2022/11/11Phenylpyrazoles2022/11/1034Trioxabicyclooctanes2022/11/11Trioxabicyclooctanes2022/11/1035ButylbenzoatesModificationofGABAAntagonists

2022/11/11ButylbenzoatesModificationof36[3H]EBOB2022/11/11[3H]EBOB2022/11/1037Inhibitionof[3H]EBOBBindingLC50rat=1.41mM,LC50fly=2.90mM2022/11/11Inhibitionof[3H]EBOBBinding38BicyclicGABAAntagonists2022/11/11BicyclicGABAAntagonists2022/39NematocidalActivityLD50=24.7mM

2022/11/11NematocidalActivity2022/11/1040LC50rat/LC50housefly=2360nM/45nM=52(invitro）Compound15LD50housefly=0.04mg/fly（invivo）2022/11/11LC50rat/LC50housefly=236412022/11/112022/11/1042PresumptionofBindingSites2022/11/11PresumptionofBindingSites2043PresumptionofBindingSitesEBOB2022/11/11PresumptionofBindingSitesEB44PossibleInteractionofGABAAntagonistswithTheirBindingSites2022/11/11PossibleInteractionofGABAA45Compound142022/11/11Compound142022/11/1046LowestEnergyConformationofCompound142022/11/11LowestEnergyConformationof47AlignmentofTheTrainingSet

2022/11/11AlignmentofTheTrainingSet48PharmacophoreMapofHouseflyGABAReceptor2022/11/11PharmacophoreMapofHousefly49PharmacophoreMapofRatGABAReceptor2022/11/11PharmacophoreMapofRatGABA50HouseflyRatComparisonofHouseflyandRatGABAReceptors

2022/11/11HouseflyRatComparisonofHouse51GABAreceptorisoneoftheimportanttargetfordevelopinginsecticides.Electrophysiological,biochemical,andpharmacologicalstudieshaveindicatedthatanumberofdifferencesexistbetweeninsectandvertebrateGABAr

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