基于gaba受体的药物设计
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•2020/7/6
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•本实验室可提供SYBYL 6.92软件包
欢迎合作，共同发展。
•2020/7/6
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•Pharmacophore Map of Rat GABA Receptor
•2020/7/6
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•Housefly •Rat
•Comparison of Housefly and Rat GABA Receptors
•2020/7/6
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•Summary
• GABA receptor is one of the important target for developing insecticides. Electrophysiological, biochemical, and pharmacological studies have indicated that a number of differences exist between insect and vertebrate GABA receptors. Exploring such differences by 3DQSAR may develop safer insecticide.
•2020/7/6
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•EBOB
•Presumption of Binding Sites
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•Possible Interaction of GABA Antagonists with Their Binding Sites
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•Compound 14
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•2020/7/6
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•Picrodendrin Homologues
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•Phenylpyrazoles
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•Trioxabicyclooctanes
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•Butyl benzoates
•Modification of GABA Antagonists
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•Lowest Energy Conformation of Compound 14
•2020/7/6
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•Alignment of The Training Set
•2020/7/6
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•Pharmacophore Map of Housefly GABA Receptor
•2020/7/6
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基于gaba受体的药物设 计
2020年7月6日星期一
GABA(g-aminobutyric acid)
•2020/7/6
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•Model of GABA Receptor
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•Cl-
•Model of Cl- Channel
•2020/7/6
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•Polychlorated Cyclanes
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•LC50 rat / LC50 housefly = 2360 nM / 45 nM = 52 (in vitro）
•Compound 15
•LD50housefly = 0.04 mg/fly（in vivo）
•2020/7/6
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•2020/7/6
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•Presumption of Binding Sites
•2020/7/6
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•[3H]EBOB
•2020/7/6
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•Inhibition of [3H]EBOB Binding •LC50rat = 1.41 mM, LC50fly = 2.90 mM
•2020/7/6
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•Bicyclic GABA Antagonists
•202wenku.baidu.com/7/6
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•Nematocidal Activity •LD50 = 24.7 mM