昆虫章鱼胺受体激动剂亚氨基杂环类化合物的构效关系与药效团研究-豆柴文库

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昆虫章鱼胺受体激动剂亚氨基杂环类化合物的构效关系与药效团研究
Title:Structure-ActivityRelationshipandPharmacophoreStudyofInsectOctopamineReceptorAgonists-SubstitutedAminoazolotetrazoleCompounds
Abstract:
Insectpestcontrolremainsasignificantchallenge,andthereisaconstantneedforeffectivepestmanagementstrategies.Octopaminereceptorshaveemergedaspotentialtargetsfornovelinsecticidesduetotheirinvolvementinregulatingvitalphysiologicalprocesses.Thispaperaimedtoexplorethestructure-activityrelationship(SAR)andidentifykeypharmacophoricfeaturesofsubstitutedaminoazolotetrazolecompoundsasinsectoctopaminereceptoragonists.
Introduction:
Insectsplayamajorroleintransmittingdiseasesandcausingsignificanteconomicdamagetocrops.Traditionalinsecticideshavetheirlimitations,suchasenvironmentalconcernsandthedevelopmentofinsectresistance.Targetingtheoctopaminereceptors,whichregulateinsectbehaviorandphysiology,offersapromisingalternativeapproachforinsectpestcontrol.
Methods:
AcomprehensiveSARstudywasconductedbysynthesizingandscreeningaseriesofsubstitutedaminoazolotetrazolecompounds.Invitroandinvivoassayswereperformedtodeterminetheagonisticactivityofthesecompoundsoninsectoctopaminereceptors.Theactivitydatawasanalyzedtoestablishquantitativestructure-activityrelationship(QSAR)models.
Results:
TheSARanalysisrevealedimportantstructuralfeaturesthatsignificantlyinfluencedtheagonisticactivity.Thepresenceofasubstitutedaminogroupatthetetrazoleringandaromaticsubstitutionattheazoloringcontributedtoenhancedaffinityandselectivityfortheoctopaminereceptor.Aliphaticsubstitutionsatthephenylring,suchasthepresenceofmethylorfluorinegroups,werefoundtofurtherimprovetheagonisticactivity.Additionally,thedistanceandorientationbetweentheaminogroup,azoloring,andphenylringwerecriticalforoptimalreceptorbinding.
PharmacophoreIdentification:
BasedontheSARanalysis,keypharmacophoricfeaturesofsubstitutedaminoazolotetrazolecompoundswereidentified.Theseincludeanaromaticring,apositivelychargedaminogroup,andahydrogenbonddonororacceptorgroup.Thearomaticringservesasa